3-amino-4-[(1-hydroxycycloheptyl)methylamino]benzonitrile

C15H21N3O — CID 65122900

IUPAC3-amino-4-[(1-hydroxycycloheptyl)methylamino]benzonitrile
SMILESN#Cc1ccc(NCC2(O)CCCCCC2)c(N)c1
InChIInChI=1S/C15H21N3O/c16-10-12-5-6-14(13(17)9-12)18-11-15(19)7-3-1-2-4-8-15/h5-6,9,18-19H,1-4,7-8,11,17H2
InChIKeyKBEYJQNRULPOBJ-UHFFFAOYSA-N
MW259.35 g/mol
LogP2.64
Rot. Bonds3

About 3-amino-4-[(1-hydroxycycloheptyl)methylamino]benzonitrile

3-amino-4-[(1-hydroxycycloheptyl)methylamino]benzonitrile (PubChem CID 65122900) has the molecular formula C15H21N3O and a molecular weight of 259.35 g/mol. Its IUPAC name is 3-amino-4-[(1-hydroxycycloheptyl)methylamino]benzonitrile.

Molecular Properties

Compound Name3-amino-4-[(1-hydroxycycloheptyl)methylamino]benzonitrile
PubChem CID65122900
Molecular FormulaC15H21N3O
Molecular Weight259.35 g/mol
Exact Mass259.17
IUPAC Name3-amino-4-[(1-hydroxycycloheptyl)methylamino]benzonitrile
SMILESN#Cc1ccc(NCC2(O)CCCCCC2)c(N)c1
InChIInChI=1S/C15H21N3O/c16-10-12-5-6-14(13(17)9-12)18-11-15(19)7-3-1-2-4-8-15/h5-6,9,18-19H,1-4,7-8,11,17H2
InChIKeyKBEYJQNRULPOBJ-UHFFFAOYSA-N
XLogP2.64
TPSA82.07 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-amino-4-[(1-hydroxycycloheptyl)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

3-chloro-4-[(1-hydroxycyclohexyl)methylamino]benzonitrile
CID 65110580
3-amino-4-[(1-hydroxycyclohexyl)methylamino]benzamide
CID 65108096
3-amino-4-[(1-propylcyclopropyl)methylamino]benzonitrile
CID 114099212
4-acetyl-3-[(1-hydroxycyclohexyl)methylamino]benzonitrile
CID 133457212
3-amino-4-[(1-hydroxycyclopentyl)methylamino]benzenesulfonamide
CID 65103324
2-[(1-hydroxycycloheptyl)methylamino]pyridine-4-carbonitrile
CID 65122274
1-[(4-amino-2-chloroanilino)methyl]cycloheptan-1-ol
CID 65123434
2-[(1-hydroxycycloheptyl)methylamino]-5-methylbenzonitrile
CID 107931306
1-[(2-amino-4-ethylsulfonylanilino)methyl]cyclopentan-1-ol
CID 68870224
3-amino-4-(2,2,3,3-tetramethylbutylamino)benzonitrile
CID 115127525
2-amino-3-[(1-hydroxycyclopentyl)methylamino]benzonitrile
CID 104716841
2-[(1-hydroxycyclopentyl)methylamino]-5-methylbenzonitrile
CID 107931300

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[(1-hydroxycycloheptyl)methylamino]benzonitrile?
The IUPAC name of 3-amino-4-[(1-hydroxycycloheptyl)methylamino]benzonitrile (CID 65122900) is 3-amino-4-[(1-hydroxycycloheptyl)methylamino]benzonitrile.
What is the SMILES notation for 3-amino-4-[(1-hydroxycycloheptyl)methylamino]benzonitrile?
The canonical SMILES for 3-amino-4-[(1-hydroxycycloheptyl)methylamino]benzonitrile is N#Cc1ccc(NCC2(O)CCCCCC2)c(N)c1.
What is the InChIKey of 3-amino-4-[(1-hydroxycycloheptyl)methylamino]benzonitrile?
The InChIKey is KBEYJQNRULPOBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O/c16-10-12-5-6-14(13(17)9-12)18-11-15(19)7-3-1-2-4-8-15/h5-6,9,18-19H,1-4,7-8,11,17H2.
What are the key properties of 3-amino-4-[(1-hydroxycycloheptyl)methylamino]benzonitrile?
3-amino-4-[(1-hydroxycycloheptyl)methylamino]benzonitrile has a molecular weight of 259.35 g/mol, XLogP of 2.64, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[(1-hydroxycycloheptyl)methylamino]benzonitrile is sourced from PubChem (CID 65122900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).