2-[2-amino-5-[(3-ethylcyclohexyl)amino]phenyl]acetonitrile

C16H23N3 — CID 102624414

IUPAC2-[2-amino-5-[(3-ethylcyclohexyl)amino]phenyl]acetonitrile
SMILESCCC1CCCC(Nc2ccc(N)c(CC#N)c2)C1
InChIInChI=1S/C16H23N3/c1-2-12-4-3-5-14(10-12)19-15-6-7-16(18)13(11-15)8-9-17/h6-7,11-12,14,19H,2-5,8,10,18H2,1H3
InChIKeyACBPTNPRLYOSLX-UHFFFAOYSA-N
MW257.38 g/mol
LogP3.72
Rot. Bonds4

About 2-[2-amino-5-[(3-ethylcyclohexyl)amino]phenyl]acetonitrile

2-[2-amino-5-[(3-ethylcyclohexyl)amino]phenyl]acetonitrile (PubChem CID 102624414) has the molecular formula C16H23N3 and a molecular weight of 257.38 g/mol. Its IUPAC name is 2-[2-amino-5-[(3-ethylcyclohexyl)amino]phenyl]acetonitrile.

Molecular Properties

Compound Name2-[2-amino-5-[(3-ethylcyclohexyl)amino]phenyl]acetonitrile
PubChem CID102624414
Molecular FormulaC16H23N3
Molecular Weight257.38 g/mol
Exact Mass257.19
IUPAC Name2-[2-amino-5-[(3-ethylcyclohexyl)amino]phenyl]acetonitrile
SMILESCCC1CCCC(Nc2ccc(N)c(CC#N)c2)C1
InChIInChI=1S/C16H23N3/c1-2-12-4-3-5-14(10-12)19-15-6-7-16(18)13(11-15)8-9-17/h6-7,11-12,14,19H,2-5,8,10,18H2,1H3
InChIKeyACBPTNPRLYOSLX-UHFFFAOYSA-N
XLogP3.72
TPSA61.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.38
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,4-Benzenediamine, N-(1,3-dimethylbutyl)-N'-phenyl-
CID 13101
2-Amino-5-(diethylamino)toluene
CID 67364
N,N-Diethyltoluene-2,5-diamine hydrochloride
CID 108623
N,N'-Di-o-tolylethylenediamine
CID 66759
N-(3-Methylphenyl)benzenemethanamine
CID 222281
Propanenitrile, 3-[(3-methylphenyl)amino]-
CID 119683
N-(5-Methyl-2-hexyl)-N'-phenyl-p-phenylenediamine
CID 92190
2-(Benzylamino)benzonitrile
CID 324787
N,N'-bis(1-ethyl-3-methylpentyl)-p-phenylenediamine
CID 94138
N-(Alpha-allylbenzyl)aniline
CID 478545
2-[(1-Benzylpiperidin-4-yl)amino]-6-fluorobenzonitrile
CID 2804378
N,N'-Ethylenedi-m-toluidine
CID 81493

Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-5-[(3-ethylcyclohexyl)amino]phenyl]acetonitrile?
The IUPAC name of 2-[2-amino-5-[(3-ethylcyclohexyl)amino]phenyl]acetonitrile (CID 102624414) is 2-[2-amino-5-[(3-ethylcyclohexyl)amino]phenyl]acetonitrile.
What is the SMILES notation for 2-[2-amino-5-[(3-ethylcyclohexyl)amino]phenyl]acetonitrile?
The canonical SMILES for 2-[2-amino-5-[(3-ethylcyclohexyl)amino]phenyl]acetonitrile is CCC1CCCC(Nc2ccc(N)c(CC#N)c2)C1.
What is the InChIKey of 2-[2-amino-5-[(3-ethylcyclohexyl)amino]phenyl]acetonitrile?
The InChIKey is ACBPTNPRLYOSLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3/c1-2-12-4-3-5-14(10-12)19-15-6-7-16(18)13(11-15)8-9-17/h6-7,11-12,14,19H,2-5,8,10,18H2,1H3.
What are the key properties of 2-[2-amino-5-[(3-ethylcyclohexyl)amino]phenyl]acetonitrile?
2-[2-amino-5-[(3-ethylcyclohexyl)amino]phenyl]acetonitrile has a molecular weight of 257.38 g/mol, XLogP of 3.72, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-5-[(3-ethylcyclohexyl)amino]phenyl]acetonitrile is sourced from PubChem (CID 102624414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).