4-[[[(1R)-1-cyclohexylethyl]amino]-phenylmethyl]benzonitrile

C22H26N2 — CID 139791611

IUPAC4-[[[(1R)-1-cyclohexylethyl]amino]-phenylmethyl]benzonitrile
SMILESC[C@@H](NC(c1ccccc1)c1ccc(C#N)cc1)C1CCCCC1
InChIInChI=1S/C22H26N2/c1-17(19-8-4-2-5-9-19)24-22(20-10-6-3-7-11-20)21-14-12-18(16-23)13-15-21/h3,6-7,10-15,17,19,22,24H,2,4-5,8-9H2,1H3/t17-,22?/m1/s1
InChIKeyRKNJVRATBRPBOJ-PLEWWHCXSA-N
MW318.46 g/mol
LogP5.21
Rot. Bonds5

About 4-[[[(1R)-1-cyclohexylethyl]amino]-phenylmethyl]benzonitrile

4-[[[(1R)-1-cyclohexylethyl]amino]-phenylmethyl]benzonitrile (PubChem CID 139791611) has the molecular formula C22H26N2 and a molecular weight of 318.46 g/mol. Its IUPAC name is 4-[[[(1R)-1-cyclohexylethyl]amino]-phenylmethyl]benzonitrile.

Molecular Properties

Compound Name4-[[[(1R)-1-cyclohexylethyl]amino]-phenylmethyl]benzonitrile
PubChem CID139791611
Molecular FormulaC22H26N2
Molecular Weight318.46 g/mol
Exact Mass318.21
IUPAC Name4-[[[(1R)-1-cyclohexylethyl]amino]-phenylmethyl]benzonitrile
SMILESC[C@@H](NC(c1ccccc1)c1ccc(C#N)cc1)C1CCCCC1
InChIInChI=1S/C22H26N2/c1-17(19-8-4-2-5-9-19)24-22(20-10-6-3-7-11-20)21-14-12-18(16-23)13-15-21/h3,6-7,10-15,17,19,22,24H,2,4-5,8-9H2,1H3/t17-,22?/m1/s1
InChIKeyRKNJVRATBRPBOJ-PLEWWHCXSA-N
XLogP5.21
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.46
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(1S)-1-cyclopentyl-N-[(1R)-1-phenylethyl]ethanamine
CID 67209455
(1R)-1-cyclopentyl-N-[phenyl(pyridin-2-yl)methyl]ethanamine
CID 81389751
methyl 3-[[[(1R)-1-cyclohexylethyl]amino]-phenylmethyl]benzoate
CID 139837992
4-[1-[1-(oxan-4-yl)ethylamino]ethyl]benzonitrile
CID 103768084
4-[(1R)-1-phenylethyl]benzonitrile
CID 118361850
4-[cyclohexyl(hydroxy)methyl]benzonitrile
CID 11830850
3-[(1-cyclohexylethylamino)-(4-methoxyphenyl)methyl]aniline
CID 18334181
3-[[[(1R)-1-cyclohexylethyl]amino]-(4-methoxyphenyl)methyl]aniline
CID 70189187
4-[1-[1-(1-methylpiperidin-3-yl)ethylamino]ethyl]benzonitrile
CID 43692380
4-[1-[1-(1-ethylpiperidin-4-yl)ethylamino]ethyl]benzonitrile
CID 43692381
2-(1-cyclopentylethylamino)-2-phenylethanol
CID 63182560
N-[(1R)-1-cyclohexylethyl]-3-phenylbutan-1-amine
CID 81384381

Frequently Asked Questions

What is the IUPAC name of 4-[[[(1R)-1-cyclohexylethyl]amino]-phenylmethyl]benzonitrile?
The IUPAC name of 4-[[[(1R)-1-cyclohexylethyl]amino]-phenylmethyl]benzonitrile (CID 139791611) is 4-[[[(1R)-1-cyclohexylethyl]amino]-phenylmethyl]benzonitrile.
What is the SMILES notation for 4-[[[(1R)-1-cyclohexylethyl]amino]-phenylmethyl]benzonitrile?
The canonical SMILES for 4-[[[(1R)-1-cyclohexylethyl]amino]-phenylmethyl]benzonitrile is C[C@@H](NC(c1ccccc1)c1ccc(C#N)cc1)C1CCCCC1.
What is the InChIKey of 4-[[[(1R)-1-cyclohexylethyl]amino]-phenylmethyl]benzonitrile?
The InChIKey is RKNJVRATBRPBOJ-PLEWWHCXSA-N. The full InChI is InChI=1S/C22H26N2/c1-17(19-8-4-2-5-9-19)24-22(20-10-6-3-7-11-20)21-14-12-18(16-23)13-15-21/h3,6-7,10-15,17,19,22,24H,2,4-5,8-9H2,1H3/t17-,22?/m1/s1.
What are the key properties of 4-[[[(1R)-1-cyclohexylethyl]amino]-phenylmethyl]benzonitrile?
4-[[[(1R)-1-cyclohexylethyl]amino]-phenylmethyl]benzonitrile has a molecular weight of 318.46 g/mol, XLogP of 5.21, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(1R)-1-cyclohexylethyl]amino]-phenylmethyl]benzonitrile is sourced from PubChem (CID 139791611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).