2-[2-amino-5-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]phenyl]acetonitrile

C16H23N3O — CID 102624255

IUPAC2-[2-amino-5-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]phenyl]acetonitrile
SMILESCC1CCCC(CO)(Nc2ccc(N)c(CC#N)c2)C1
InChIInChI=1S/C16H23N3O/c1-12-3-2-7-16(10-12,11-20)19-14-4-5-15(18)13(9-14)6-8-17/h4-5,9,12,19-20H,2-3,6-7,10-11,18H2,1H3
InChIKeyUMJHOUFWJKYECO-UHFFFAOYSA-N
MW273.38 g/mol
LogP2.69
Rot. Bonds4

About 2-[2-amino-5-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]phenyl]acetonitrile

2-[2-amino-5-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]phenyl]acetonitrile (PubChem CID 102624255) has the molecular formula C16H23N3O and a molecular weight of 273.38 g/mol. Its IUPAC name is 2-[2-amino-5-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]phenyl]acetonitrile.

Molecular Properties

Compound Name2-[2-amino-5-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]phenyl]acetonitrile
PubChem CID102624255
Molecular FormulaC16H23N3O
Molecular Weight273.38 g/mol
Exact Mass273.18
IUPAC Name2-[2-amino-5-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]phenyl]acetonitrile
SMILESCC1CCCC(CO)(Nc2ccc(N)c(CC#N)c2)C1
InChIInChI=1S/C16H23N3O/c1-12-3-2-7-16(10-12,11-20)19-14-4-5-15(18)13(9-14)6-8-17/h4-5,9,12,19-20H,2-3,6-7,10-11,18H2,1H3
InChIKeyUMJHOUFWJKYECO-UHFFFAOYSA-N
XLogP2.69
TPSA82.07 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-[4-Fluoro-2-[(1-hydroxy-3-phenylpropan-2-yl)amino]phenyl]acetonitrile
CID 70113183
2-Anilino-2-phenylbutan-1-ol
CID 61046783
(2S)-2-anilino-2-phenylbut-3-en-1-ol
CID 132490513
(2S)-2-(2-methylanilino)-2-phenylbut-3-en-1-ol
CID 134956574
(2S)-2-(3-methylanilino)-2-phenylbut-3-en-1-ol
CID 134968937
(2S)-2-anilino-2-(3,5-dimethylphenyl)but-3-en-1-ol
CID 134968983
(2S,3S)-3-anilino-2-hydroxy-5-phenylpentanenitrile
CID 154723002
3-Fluoro-4-[[1-(hydroxymethyl)cyclohexyl]amino]benzonitrile
CID 55082461
3-Fluoro-4-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]benzonitrile
CID 55087071
[1-[4-Amino-2-(difluoromethyl)anilino]cyclohexyl]methanol
CID 55231388
5-Fluoro-2-[[1-(hydroxymethyl)cyclohexyl]amino]benzonitrile
CID 55234694
2-(4-Fluorophenyl)-2-(2-methylanilino)butan-1-ol
CID 61044971

Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-5-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]phenyl]acetonitrile?
The IUPAC name of 2-[2-amino-5-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]phenyl]acetonitrile (CID 102624255) is 2-[2-amino-5-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]phenyl]acetonitrile.
What is the SMILES notation for 2-[2-amino-5-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]phenyl]acetonitrile?
The canonical SMILES for 2-[2-amino-5-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]phenyl]acetonitrile is CC1CCCC(CO)(Nc2ccc(N)c(CC#N)c2)C1.
What is the InChIKey of 2-[2-amino-5-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]phenyl]acetonitrile?
The InChIKey is UMJHOUFWJKYECO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O/c1-12-3-2-7-16(10-12,11-20)19-14-4-5-15(18)13(9-14)6-8-17/h4-5,9,12,19-20H,2-3,6-7,10-11,18H2,1H3.
What are the key properties of 2-[2-amino-5-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]phenyl]acetonitrile?
2-[2-amino-5-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]phenyl]acetonitrile has a molecular weight of 273.38 g/mol, XLogP of 2.69, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-5-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]phenyl]acetonitrile is sourced from PubChem (CID 102624255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).