4-amino-3-(4-hydroxypentylamino)benzonitrile

C12H17N3O — CID 106119787

IUPAC4-amino-3-(4-hydroxypentylamino)benzonitrile
SMILESCC(O)CCCNc1cc(C#N)ccc1N
InChIInChI=1S/C12H17N3O/c1-9(16)3-2-6-15-12-7-10(8-13)4-5-11(12)14/h4-5,7,9,15-16H,2-3,6,14H2,1H3
InChIKeyFLJSNJIBAITEKF-UHFFFAOYSA-N
MW219.29 g/mol
LogP1.71
Rot. Bonds5

About 4-amino-3-(4-hydroxypentylamino)benzonitrile

4-amino-3-(4-hydroxypentylamino)benzonitrile (PubChem CID 106119787) has the molecular formula C12H17N3O and a molecular weight of 219.29 g/mol. Its IUPAC name is 4-amino-3-(4-hydroxypentylamino)benzonitrile.

Molecular Properties

Compound Name4-amino-3-(4-hydroxypentylamino)benzonitrile
PubChem CID106119787
Molecular FormulaC12H17N3O
Molecular Weight219.29 g/mol
Exact Mass219.14
IUPAC Name4-amino-3-(4-hydroxypentylamino)benzonitrile
SMILESCC(O)CCCNc1cc(C#N)ccc1N
InChIInChI=1S/C12H17N3O/c1-9(16)3-2-6-15-12-7-10(8-13)4-5-11(12)14/h4-5,7,9,15-16H,2-3,6,14H2,1H3
InChIKeyFLJSNJIBAITEKF-UHFFFAOYSA-N
XLogP1.71
TPSA82.07 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.29
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-amino-3-(4-hydroxypentylamino)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-(3-hydroxybutylamino)benzonitrile
CID 104712041
4-(4-hydroxypentylamino)benzonitrile
CID 107269238
2-amino-5-(4-hydroxypentylamino)benzonitrile
CID 106119857
5-amino-2-(4-hydroxypentylamino)benzonitrile
CID 106119805
4-amino-3-(3-propoxypropylamino)benzonitrile
CID 113444258
2-(2-amino-5-cyanoanilino)ethylurea
CID 104712227
4-amino-3-(propan-2-ylamino)benzonitrile
CID 104711363
4-amino-3-[2-(4-hydroxyphenyl)ethylamino]benzonitrile
CID 104711613
5-fluoro-2-(4-hydroxypentylamino)benzonitrile
CID 107269158
4-chloro-2-(4-hydroxypentylamino)benzonitrile
CID 107269208
4-amino-3-(3,3-dimethylbutan-2-ylamino)benzonitrile
CID 104827513
4-(2-amino-5-bromoanilino)butan-2-ol
CID 65342417

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-(4-hydroxypentylamino)benzonitrile?
The IUPAC name of 4-amino-3-(4-hydroxypentylamino)benzonitrile (CID 106119787) is 4-amino-3-(4-hydroxypentylamino)benzonitrile.
What is the SMILES notation for 4-amino-3-(4-hydroxypentylamino)benzonitrile?
The canonical SMILES for 4-amino-3-(4-hydroxypentylamino)benzonitrile is CC(O)CCCNc1cc(C#N)ccc1N.
What is the InChIKey of 4-amino-3-(4-hydroxypentylamino)benzonitrile?
The InChIKey is FLJSNJIBAITEKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O/c1-9(16)3-2-6-15-12-7-10(8-13)4-5-11(12)14/h4-5,7,9,15-16H,2-3,6,14H2,1H3.
What are the key properties of 4-amino-3-(4-hydroxypentylamino)benzonitrile?
4-amino-3-(4-hydroxypentylamino)benzonitrile has a molecular weight of 219.29 g/mol, XLogP of 1.71, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-(4-hydroxypentylamino)benzonitrile is sourced from PubChem (CID 106119787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).