4-amino-3-[(4-hydroxycyclohexyl)methylamino]benzonitrile

C14H19N3O — CID 106120182

IUPAC4-amino-3-[(4-hydroxycyclohexyl)methylamino]benzonitrile
SMILESN#Cc1ccc(N)c(NCC2CCC(O)CC2)c1
InChIInChI=1S/C14H19N3O/c15-8-11-3-6-13(16)14(7-11)17-9-10-1-4-12(18)5-2-10/h3,6-7,10,12,17-18H,1-2,4-5,9,16H2
InChIKeyUVUBVZOWEDZLFH-UHFFFAOYSA-N
MW245.33 g/mol
LogP2.10
Rot. Bonds3

About 4-amino-3-[(4-hydroxycyclohexyl)methylamino]benzonitrile

4-amino-3-[(4-hydroxycyclohexyl)methylamino]benzonitrile (PubChem CID 106120182) has the molecular formula C14H19N3O and a molecular weight of 245.33 g/mol. Its IUPAC name is 4-amino-3-[(4-hydroxycyclohexyl)methylamino]benzonitrile.

Molecular Properties

Compound Name4-amino-3-[(4-hydroxycyclohexyl)methylamino]benzonitrile
PubChem CID106120182
Molecular FormulaC14H19N3O
Molecular Weight245.33 g/mol
Exact Mass245.15
IUPAC Name4-amino-3-[(4-hydroxycyclohexyl)methylamino]benzonitrile
SMILESN#Cc1ccc(N)c(NCC2CCC(O)CC2)c1
InChIInChI=1S/C14H19N3O/c15-8-11-3-6-13(16)14(7-11)17-9-10-1-4-12(18)5-2-10/h3,6-7,10,12,17-18H,1-2,4-5,9,16H2
InChIKeyUVUBVZOWEDZLFH-UHFFFAOYSA-N
XLogP2.10
TPSA82.07 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.33
LogP ≤ 52.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-amino-3-[(4-hydroxycyclohexyl)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-[(2-hydroxycyclopentyl)methylamino]benzonitrile
CID 104712081
4-[(2-amino-5-methylanilino)methyl]cyclohexan-1-ol
CID 106120121
[(1R,3S)-3-[(2-amino-5-cyanoanilino)methyl]cyclohexyl]methylcarbamic acid
CID 176671996
3-amino-4-(thian-4-ylmethylamino)benzonitrile
CID 113487266
3-[(2-amino-5-bromoanilino)methyl]cyclopentan-1-ol
CID 106119622
3-amino-4-[(4-hydroxycyclohexyl)amino]benzonitrile
CID 18509705
4-chloro-2-N-(cyclopropylmethyl)benzene-1,2-diamine
CID 115468475
3-[(4-tert-butylcyclohexyl)methylamino]-4-methylbenzonitrile
CID 104575046
3-fluoro-4-[[(4-hydroxycyclohexyl)methylamino]methyl]benzonitrile
CID 106133058
4-[(2-amino-4-fluoro-5-methylanilino)methyl]cyclohexan-1-ol
CID 106120184
3-[[(4-hydroxycyclohexyl)methylamino]methyl]-4-methoxybenzonitrile
CID 106133266
4-amino-3-(4-hydroxypiperidin-1-yl)benzonitrile
CID 104711326

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[(4-hydroxycyclohexyl)methylamino]benzonitrile?
The IUPAC name of 4-amino-3-[(4-hydroxycyclohexyl)methylamino]benzonitrile (CID 106120182) is 4-amino-3-[(4-hydroxycyclohexyl)methylamino]benzonitrile.
What is the SMILES notation for 4-amino-3-[(4-hydroxycyclohexyl)methylamino]benzonitrile?
The canonical SMILES for 4-amino-3-[(4-hydroxycyclohexyl)methylamino]benzonitrile is N#Cc1ccc(N)c(NCC2CCC(O)CC2)c1.
What is the InChIKey of 4-amino-3-[(4-hydroxycyclohexyl)methylamino]benzonitrile?
The InChIKey is UVUBVZOWEDZLFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O/c15-8-11-3-6-13(16)14(7-11)17-9-10-1-4-12(18)5-2-10/h3,6-7,10,12,17-18H,1-2,4-5,9,16H2.
What are the key properties of 4-amino-3-[(4-hydroxycyclohexyl)methylamino]benzonitrile?
4-amino-3-[(4-hydroxycyclohexyl)methylamino]benzonitrile has a molecular weight of 245.33 g/mol, XLogP of 2.10, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-[(4-hydroxycyclohexyl)methylamino]benzonitrile is sourced from PubChem (CID 106120182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).