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

C13H17N3O — CID 104712081

IUPAC4-amino-3-[(2-hydroxycyclopentyl)methylamino]benzonitrile
SMILESN#Cc1ccc(N)c(NCC2CCCC2O)c1
InChIInChI=1S/C13H17N3O/c14-7-9-4-5-11(15)12(6-9)16-8-10-2-1-3-13(10)17/h4-6,10,13,16-17H,1-3,8,15H2
InChIKeyJZAFWLAGUCWBQB-UHFFFAOYSA-N
MW231.30 g/mol
LogP1.71
Rot. Bonds3

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

4-amino-3-[(2-hydroxycyclopentyl)methylamino]benzonitrile (PubChem CID 104712081) has the molecular formula C13H17N3O and a molecular weight of 231.30 g/mol. Its IUPAC name is 4-amino-3-[(2-hydroxycyclopentyl)methylamino]benzonitrile.

Molecular Properties

Compound Name4-amino-3-[(2-hydroxycyclopentyl)methylamino]benzonitrile
PubChem CID104712081
Molecular FormulaC13H17N3O
Molecular Weight231.30 g/mol
Exact Mass231.14
IUPAC Name4-amino-3-[(2-hydroxycyclopentyl)methylamino]benzonitrile
SMILESN#Cc1ccc(N)c(NCC2CCCC2O)c1
InChIInChI=1S/C13H17N3O/c14-7-9-4-5-11(15)12(6-9)16-8-10-2-1-3-13(10)17/h4-6,10,13,16-17H,1-3,8,15H2
InChIKeyJZAFWLAGUCWBQB-UHFFFAOYSA-N
XLogP1.71
TPSA82.07 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-amino-3-[(2-hydroxycyclopentyl)methylamino]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-amino-3-[(4-hydroxycyclohexyl)methylamino]benzonitrile
CID 106120182
2-[(2-amino-5-chloroanilino)methyl]cyclopentan-1-ol
CID 115469089
4-acetyl-3-[(2-hydroxycyclohexyl)methylamino]benzonitrile
CID 133458474
[(1R,3S)-3-[(2-amino-5-cyanoanilino)methyl]cyclohexyl]methylcarbamic acid
CID 176671996
4-[(2-hydroxycyclohexyl)methylamino]benzonitrile
CID 64911456
2-amino-5-[(2-hydroxycyclohexyl)methylamino]benzonitrile
CID 115499554
2-[2-amino-5-[(2-hydroxycyclopentyl)methylamino]phenyl]acetonitrile
CID 102624457
4-amino-3-[(8-phosphanyl-1,4-dioxaspiro[4.5]decan-7-yl)methylamino]benzonitrile
CID 176671975
2-[(2-amino-4-nitroanilino)methyl]cyclohexan-1-ol
CID 64927648
2-[(2-amino-4-iodoanilino)methyl]cyclohexan-1-ol
CID 66082322
2-(2-amino-5-cyanoanilino)ethylurea
CID 104712227
3-fluoro-4-[(2-methylcyclopentyl)methylamino]benzonitrile
CID 107418639

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[(2-hydroxycyclopentyl)methylamino]benzonitrile?
The IUPAC name of 4-amino-3-[(2-hydroxycyclopentyl)methylamino]benzonitrile (CID 104712081) is 4-amino-3-[(2-hydroxycyclopentyl)methylamino]benzonitrile.
What is the SMILES notation for 4-amino-3-[(2-hydroxycyclopentyl)methylamino]benzonitrile?
The canonical SMILES for 4-amino-3-[(2-hydroxycyclopentyl)methylamino]benzonitrile is N#Cc1ccc(N)c(NCC2CCCC2O)c1.
What is the InChIKey of 4-amino-3-[(2-hydroxycyclopentyl)methylamino]benzonitrile?
The InChIKey is JZAFWLAGUCWBQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O/c14-7-9-4-5-11(15)12(6-9)16-8-10-2-1-3-13(10)17/h4-6,10,13,16-17H,1-3,8,15H2.
What are the key properties of 4-amino-3-[(2-hydroxycyclopentyl)methylamino]benzonitrile?
4-amino-3-[(2-hydroxycyclopentyl)methylamino]benzonitrile has a molecular weight of 231.30 g/mol, XLogP of 1.71, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-[(2-hydroxycyclopentyl)methylamino]benzonitrile is sourced from PubChem (CID 104712081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).