2-amino-4-[(3-methylcyclopentyl)methylamino]benzonitrile

C14H19N3 — CID 107411184

IUPAC2-amino-4-[(3-methylcyclopentyl)methylamino]benzonitrile
SMILESCC1CCC(CNc2ccc(C#N)c(N)c2)C1
InChIInChI=1S/C14H19N3/c1-10-2-3-11(6-10)9-17-13-5-4-12(8-15)14(16)7-13/h4-5,7,10-11,17H,2-3,6,9,16H2,1H3
InChIKeyNNKJONVSVZYAMS-UHFFFAOYSA-N
MW229.33 g/mol
LogP2.99
Rot. Bonds3

About 2-amino-4-[(3-methylcyclopentyl)methylamino]benzonitrile

2-amino-4-[(3-methylcyclopentyl)methylamino]benzonitrile (PubChem CID 107411184) has the molecular formula C14H19N3 and a molecular weight of 229.33 g/mol. Its IUPAC name is 2-amino-4-[(3-methylcyclopentyl)methylamino]benzonitrile.

Molecular Properties

Compound Name2-amino-4-[(3-methylcyclopentyl)methylamino]benzonitrile
PubChem CID107411184
Molecular FormulaC14H19N3
Molecular Weight229.33 g/mol
Exact Mass229.16
IUPAC Name2-amino-4-[(3-methylcyclopentyl)methylamino]benzonitrile
SMILESCC1CCC(CNc2ccc(C#N)c(N)c2)C1
InChIInChI=1S/C14H19N3/c1-10-2-3-11(6-10)9-17-13-5-4-12(8-15)14(16)7-13/h4-5,7,10-11,17H,2-3,6,9,16H2,1H3
InChIKeyNNKJONVSVZYAMS-UHFFFAOYSA-N
XLogP2.99
TPSA61.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.33
LogP ≤ 52.99
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

2-fluoro-4-[(3-hydroxycyclopentyl)methylamino]benzonitrile
CID 106136057
2-amino-4-(octylamino)benzonitrile
CID 115566143
4-(cyclopropylmethylamino)-2-(trifluoromethyl)benzonitrile
CID 11481851
2-amino-5-(2-cyclopropylethylamino)benzonitrile
CID 115499584
5-methyl-3-N-[(3-methylcyclopentyl)methyl]benzene-1,3-diamine
CID 107411178
4-N-[2-(4-methylcyclohexyl)ethyl]benzene-1,2,4-triamine
CID 106750865
5-chloro-2-[(4-methylcyclohexyl)methylamino]benzonitrile
CID 63511523
4-chloro-2-[(4-methylcyclohexyl)methylamino]benzonitrile
CID 63511847
2-[2-amino-5-[(3-hydroxycyclopentyl)methylamino]phenyl]acetonitrile
CID 114146019
4-ethylsulfonyl-N-[(3-methylcyclopentyl)methyl]aniline
CID 107413945
4-N-[(4-methylcyclohexyl)methyl]-2-propoxybenzene-1,4-diamine
CID 63676721
2-amino-4-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]benzonitrile
CID 114628586

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[(3-methylcyclopentyl)methylamino]benzonitrile?
The IUPAC name of 2-amino-4-[(3-methylcyclopentyl)methylamino]benzonitrile (CID 107411184) is 2-amino-4-[(3-methylcyclopentyl)methylamino]benzonitrile.
What is the SMILES notation for 2-amino-4-[(3-methylcyclopentyl)methylamino]benzonitrile?
The canonical SMILES for 2-amino-4-[(3-methylcyclopentyl)methylamino]benzonitrile is CC1CCC(CNc2ccc(C#N)c(N)c2)C1.
What is the InChIKey of 2-amino-4-[(3-methylcyclopentyl)methylamino]benzonitrile?
The InChIKey is NNKJONVSVZYAMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3/c1-10-2-3-11(6-10)9-17-13-5-4-12(8-15)14(16)7-13/h4-5,7,10-11,17H,2-3,6,9,16H2,1H3.
What are the key properties of 2-amino-4-[(3-methylcyclopentyl)methylamino]benzonitrile?
2-amino-4-[(3-methylcyclopentyl)methylamino]benzonitrile has a molecular weight of 229.33 g/mol, XLogP of 2.99, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[(3-methylcyclopentyl)methylamino]benzonitrile is sourced from PubChem (CID 107411184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).