65355-35-3
C₁₆H₂₇N·233.390 g/mol·CID 103365
IUPAC: 4-(4-propylcyclohexyl)cyclohexane-1-carbonitrile
Also known as: [1,1'-Bicyclohexyl]-4-carbonitrile, 4'-propyl-, (trans,trans)-, EINECS 265-712-8, [trans(trans)]-4'-Propyl[1,1'-bicyclohexyl]-4-carbonitrile, DTXSID1070305, 4-Propyl-trans, trans-bicyclohexyl-4'-carbonitrile (+14 more)
Molecular Structure
Molecular Propertiesmass · H-bonds · stereo
Molecular Weight
233.390g/mol
Exact Mass
233.214350Da
Monoisotopic Mass
233.214350Da
XLogP
5.9
Polar Surface Area
23.8Ų
Complexity
258
Formal Charge
0
H-Bond Donors
0
H-Bond Acceptors
1
Rotatable Bonds
3
Heavy Atoms
17
Stereo Centers
0
Bond Stereo
0
Drug-Likeness (Lipinski's Rule of Five)
✓ 233.4 g/mol
MW ≤ 500
✗ 5.9
LogP ≤ 5
✓ 0
H-bond donors ≤ 5
✓ 1
H-bond acceptors ≤ 10
1 violation — may still have acceptable bioavailability
Chemical IdentifiersSMILES · InChI
InChI
InChI=1S/C16H27N/c1-2-3-13-4-8-15(9-5-13)16-10-6-14(12-17)7-11-16/h13-16H,2-11H2,1H3
Isomers8 compounds with formula C₁₆H₂₇N
4-decylaniline
CID 92309 · 233.4 g/mol
N-benzyl-N-methyloctan-1-amine
CID 46295 · 233.4 g/mol
N,N-bis(3-methylbutyl)aniline
CID 84428 · 233.4 g/mol
(9R)-1-methyl-16-azatetracyclo[7.6.1.02,7.010,15]hexadecane
CID 44265998 · 233.4 g/mol
4-(4-tert-butylphenyl)-N,N-dimethylbutan-1-amine
CID 46889753 · 233.4 g/mol
1-(1-adamantyl)cyclohexan-1-amine
CID 66645766 · 233.4 g/mol
N-butyl-N-(2-phenylethyl)butan-1-amine
CID 79842 · 233.4 g/mol
4-(8-methylnonyl)aniline
CID 110201 · 233.4 g/mol