2-amino-3-[(1-hydroxycyclopentyl)methylamino]benzonitrile

C13H17N3O — CID 104716841

IUPAC2-amino-3-[(1-hydroxycyclopentyl)methylamino]benzonitrile
SMILESN#Cc1cccc(NCC2(O)CCCC2)c1N
InChIInChI=1S/C13H17N3O/c14-8-10-4-3-5-11(12(10)15)16-9-13(17)6-1-2-7-13/h3-5,16-17H,1-2,6-7,9,15H2
InChIKeyMCRRRXFTJOPLGA-UHFFFAOYSA-N
MW231.30 g/mol
LogP1.86
Rot. Bonds3

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

2-amino-3-[(1-hydroxycyclopentyl)methylamino]benzonitrile (PubChem CID 104716841) has the molecular formula C13H17N3O and a molecular weight of 231.30 g/mol. Its IUPAC name is 2-amino-3-[(1-hydroxycyclopentyl)methylamino]benzonitrile.

Molecular Properties

Compound Name2-amino-3-[(1-hydroxycyclopentyl)methylamino]benzonitrile
PubChem CID104716841
Molecular FormulaC13H17N3O
Molecular Weight231.30 g/mol
Exact Mass231.14
IUPAC Name2-amino-3-[(1-hydroxycyclopentyl)methylamino]benzonitrile
SMILESN#Cc1cccc(NCC2(O)CCCC2)c1N
InChIInChI=1S/C13H17N3O/c14-8-10-4-3-5-11(12(10)15)16-9-13(17)6-1-2-7-13/h3-5,16-17H,1-2,6-7,9,15H2
InChIKeyMCRRRXFTJOPLGA-UHFFFAOYSA-N
XLogP1.86
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 ≤ 51.86
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-amino-3-[[1-(hydroxymethyl)cyclopentyl]methylamino]benzonitrile
CID 113444816
1-[(2-amino-3-chloroanilino)methyl]cyclohexan-1-ol
CID 104834640
2-amino-3-[(1-hydroxycyclopentyl)methylamino]-N,N-dimethylbenzenesulfonamide
CID 107116415
2-bromo-6-[(1-hydroxycyclobutyl)methylamino]benzonitrile
CID 114884527
2-amino-3-(cyclobutylmethylamino)benzonitrile
CID 104716296
2-[(1-hydroxycyclopentyl)methylamino]-5-methylbenzonitrile
CID 107931300
3-amino-4-[(1-hydroxycycloheptyl)methylamino]benzonitrile
CID 65122900
2-amino-3-(2-cyclopentylethylamino)benzonitrile
CID 104716387
2-amino-3-(2-pyrrolidin-1-ylethylamino)benzonitrile
CID 104716677
2-[(1-hydroxycycloheptyl)methylamino]-5-methylbenzonitrile
CID 107931306
1-[(2,3-difluoroanilino)methyl]cyclohexan-1-ol
CID 61077001
3-(2-amino-3-cyanoanilino)propanamide
CID 104716331

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[(1-hydroxycyclopentyl)methylamino]benzonitrile?
The IUPAC name of 2-amino-3-[(1-hydroxycyclopentyl)methylamino]benzonitrile (CID 104716841) is 2-amino-3-[(1-hydroxycyclopentyl)methylamino]benzonitrile.
What is the SMILES notation for 2-amino-3-[(1-hydroxycyclopentyl)methylamino]benzonitrile?
The canonical SMILES for 2-amino-3-[(1-hydroxycyclopentyl)methylamino]benzonitrile is N#Cc1cccc(NCC2(O)CCCC2)c1N.
What is the InChIKey of 2-amino-3-[(1-hydroxycyclopentyl)methylamino]benzonitrile?
The InChIKey is MCRRRXFTJOPLGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O/c14-8-10-4-3-5-11(12(10)15)16-9-13(17)6-1-2-7-13/h3-5,16-17H,1-2,6-7,9,15H2.
What are the key properties of 2-amino-3-[(1-hydroxycyclopentyl)methylamino]benzonitrile?
2-amino-3-[(1-hydroxycyclopentyl)methylamino]benzonitrile has a molecular weight of 231.30 g/mol, XLogP of 1.86, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[(1-hydroxycyclopentyl)methylamino]benzonitrile is sourced from PubChem (CID 104716841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).