54897-62-0
C₆H₁₄N₂O₂·146.190 g/mol·CID 41223
IUPAC: N-ethyl-N-(4-hydroxybutyl)nitrous amide
Also known as: N-Ethyl-N-(4-hydroxybutyl)nitrosamine, N-Ethyl-N-(4-hydroxybutyl)nitrosoamine, 1-BUTANOL, 4-(ETHYLNITROSOAMINO)-, 4-(Ethylnitrosoamino)-1-butanol, DTXSID70203384 (+14 more)
Molecular Structure
Molecular Propertiesmass · H-bonds · stereo
Molecular Weight
146.190g/mol
Exact Mass
146.105528Da
Monoisotopic Mass
146.105528Da
XLogP
0.6
Polar Surface Area
52.9Ų
Complexity
87
Formal Charge
0
H-Bond Donors
1
H-Bond Acceptors
4
Rotatable Bonds
5
Heavy Atoms
10
Stereo Centers
0
Bond Stereo
0
Drug-Likeness (Lipinski's Rule of Five)
✓ 146.2 g/mol
MW ≤ 500
✓ 0.6
LogP ≤ 5
✓ 1
H-bond donors ≤ 5
✓ 4
H-bond acceptors ≤ 10
Passes all rules — good oral bioavailability predicted
GHS Hazard Classification
Danger
Hazards
H302Harmful if swallowedH312Harmful in contact with skinH332Harmful if inhaledH341Suspected of causing genetic defectsH350May cause cancer
Source: PubChem GHS Classification. Always consult the SDS for handling.
Isomers8 compounds with formula C₆H₁₄N₂O₂
(2S)-2,6-diaminohexanoic acid
CID 5962 · 146.2 g/mol
2,6-diaminohexanoic acid
CID 866 · 146.2 g/mol
3-[(trimethylazaniumyl)amino]propanoate
CID 123868 · 146.2 g/mol
(2R)-2,6-diaminohexanoic acid
CID 57449 · 146.2 g/mol
(2S)-2-amino-N-hydroxy-4-methylpentanamide
CID 3080766 · 146.2 g/mol
(2S)-2,6-diaminohexanoate;hydron
CID 71774817 · 146.2 g/mol
(2S)-6-amino-2-azaniumylhexanoate
CID 122198194 · 146.2 g/mol
(2S)-2-amino-6-azaniumylhexanoate
CID 168007633 · 146.2 g/mol