2-amino-3-[[1-(hydroxymethyl)cyclopentyl]methylamino]benzonitrile

C14H19N3O — CID 113444816

IUPAC2-amino-3-[[1-(hydroxymethyl)cyclopentyl]methylamino]benzonitrile
SMILESN#Cc1cccc(NCC2(CO)CCCC2)c1N
InChIInChI=1S/C14H19N3O/c15-8-11-4-3-5-12(13(11)16)17-9-14(10-18)6-1-2-7-14/h3-5,17-18H,1-2,6-7,9-10,16H2
InChIKeyYVUWZVDRUBJUPI-UHFFFAOYSA-N
MW245.33 g/mol
LogP2.11
Rot. Bonds4

About 2-amino-3-[[1-(hydroxymethyl)cyclopentyl]methylamino]benzonitrile

2-amino-3-[[1-(hydroxymethyl)cyclopentyl]methylamino]benzonitrile (PubChem CID 113444816) has the molecular formula C14H19N3O and a molecular weight of 245.33 g/mol. Its IUPAC name is 2-amino-3-[[1-(hydroxymethyl)cyclopentyl]methylamino]benzonitrile.

Molecular Properties

Compound Name2-amino-3-[[1-(hydroxymethyl)cyclopentyl]methylamino]benzonitrile
PubChem CID113444816
Molecular FormulaC14H19N3O
Molecular Weight245.33 g/mol
Exact Mass245.15
IUPAC Name2-amino-3-[[1-(hydroxymethyl)cyclopentyl]methylamino]benzonitrile
SMILESN#Cc1cccc(NCC2(CO)CCCC2)c1N
InChIInChI=1S/C14H19N3O/c15-8-11-4-3-5-12(13(11)16)17-9-14(10-18)6-1-2-7-14/h3-5,17-18H,1-2,6-7,9-10,16H2
InChIKeyYVUWZVDRUBJUPI-UHFFFAOYSA-N
XLogP2.11
TPSA82.07 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.33
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-amino-3-[[1-(hydroxymethyl)cyclopentyl]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

2-amino-3-[(1-hydroxycyclopentyl)methylamino]benzonitrile
CID 104716841
2-amino-3-[[1-(hydroxymethyl)cyclopentyl]methylamino]benzenesulfonamide
CID 115992904
2-amino-3-[[1-(hydroxymethyl)cyclohexyl]methylamino]benzenesulfonamide
CID 103965374
2-chloro-6-[[1-(hydroxymethyl)cyclopentyl]methylamino]benzonitrile
CID 115360414
2-bromo-6-[[1-(hydroxymethyl)cyclohexyl]methylamino]benzonitrile
CID 114881316
2-chloro-6-[[1-(hydroxymethyl)cyclohexyl]methylamino]benzonitrile
CID 103966844
[1-[(2-amino-3-fluoroanilino)methyl]cyclopropyl]methanol
CID 115454133
5-chloro-2-[[1-(hydroxymethyl)cyclohexyl]methylamino]benzonitrile
CID 112697546
4-bromo-2-[[1-(hydroxymethyl)cyclohexyl]methylamino]benzonitrile
CID 114902140
2-[[1-(hydroxymethyl)cyclohexyl]methylamino]-5-methylbenzonitrile
CID 107927763
2-amino-3-[[4-(hydroxymethyl)oxan-4-yl]amino]benzonitrile
CID 106296800
2-bromo-3-fluoro-4-[[1-(hydroxymethyl)cyclopentyl]methylamino]benzonitrile
CID 107533899

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[[1-(hydroxymethyl)cyclopentyl]methylamino]benzonitrile?
The IUPAC name of 2-amino-3-[[1-(hydroxymethyl)cyclopentyl]methylamino]benzonitrile (CID 113444816) is 2-amino-3-[[1-(hydroxymethyl)cyclopentyl]methylamino]benzonitrile.
What is the SMILES notation for 2-amino-3-[[1-(hydroxymethyl)cyclopentyl]methylamino]benzonitrile?
The canonical SMILES for 2-amino-3-[[1-(hydroxymethyl)cyclopentyl]methylamino]benzonitrile is N#Cc1cccc(NCC2(CO)CCCC2)c1N.
What is the InChIKey of 2-amino-3-[[1-(hydroxymethyl)cyclopentyl]methylamino]benzonitrile?
The InChIKey is YVUWZVDRUBJUPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O/c15-8-11-4-3-5-12(13(11)16)17-9-14(10-18)6-1-2-7-14/h3-5,17-18H,1-2,6-7,9-10,16H2.
What are the key properties of 2-amino-3-[[1-(hydroxymethyl)cyclopentyl]methylamino]benzonitrile?
2-amino-3-[[1-(hydroxymethyl)cyclopentyl]methylamino]benzonitrile has a molecular weight of 245.33 g/mol, XLogP of 2.11, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[[1-(hydroxymethyl)cyclopentyl]methylamino]benzonitrile is sourced from PubChem (CID 113444816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).