2-[6-[4-hydroxy-2-(hydroxymethyl)piperidin-1-yl]hexylamino]benzonitrile

C19H29N3O2 — CID 162439464

IUPAC2-[6-[4-hydroxy-2-(hydroxymethyl)piperidin-1-yl]hexylamino]benzonitrile
SMILESN#Cc1ccccc1NCCCCCCN1CCC(O)CC1CO
InChIInChI=1S/C19H29N3O2/c20-14-16-7-3-4-8-19(16)21-10-5-1-2-6-11-22-12-9-18(24)13-17(22)15-23/h3-4,7-8,17-18,21,23-24H,1-2,5-6,9-13,15H2
InChIKeyNSDJIHSJXQIQQL-UHFFFAOYSA-N
MW331.46 g/mol
LogP2.35
Rot. Bonds9

About 2-[6-[4-hydroxy-2-(hydroxymethyl)piperidin-1-yl]hexylamino]benzonitrile

2-[6-[4-hydroxy-2-(hydroxymethyl)piperidin-1-yl]hexylamino]benzonitrile (PubChem CID 162439464) has the molecular formula C19H29N3O2 and a molecular weight of 331.46 g/mol. Its IUPAC name is 2-[6-[4-hydroxy-2-(hydroxymethyl)piperidin-1-yl]hexylamino]benzonitrile.

Molecular Properties

Compound Name2-[6-[4-hydroxy-2-(hydroxymethyl)piperidin-1-yl]hexylamino]benzonitrile
PubChem CID162439464
Molecular FormulaC19H29N3O2
Molecular Weight331.46 g/mol
Exact Mass331.23
IUPAC Name2-[6-[4-hydroxy-2-(hydroxymethyl)piperidin-1-yl]hexylamino]benzonitrile
SMILESN#Cc1ccccc1NCCCCCCN1CCC(O)CC1CO
InChIInChI=1S/C19H29N3O2/c20-14-16-7-3-4-8-19(16)21-10-5-1-2-6-11-22-12-9-18(24)13-17(22)15-23/h3-4,7-8,17-18,21,23-24H,1-2,5-6,9-13,15H2
InChIKeyNSDJIHSJXQIQQL-UHFFFAOYSA-N
XLogP2.35
TPSA79.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[6-[4-hydroxy-2-(hydroxymethyl)piperidin-1-yl]hexylamino]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-(3-pyrrolidin-1-ylpropylamino)benzonitrile
CID 23324083
2-(hydroxymethyl)-1-nonylpiperidin-4-ol
CID 126625553
2-(5-aminopentylamino)benzonitrile
CID 164917879
2-(dodecylamino)benzonitrile
CID 63488308
2-(3-aminopropylamino)benzonitrile
CID 62269856
N-(2-cyanophenyl)-2-[2-(hydroxymethyl)azepan-1-yl]acetamide
CID 116634774
2-(1-hexyl-4-hydroxypiperidin-2-yl)-1-phenylethanone
CID 70398379
2-(3-phenylpropylamino)benzonitrile
CID 28580856
2-[3-[7-[2-(4-fluorophenyl)-2-oxoethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]propylamino]benzonitrile
CID 90947329
2-[3-(3,5-dimethylpyrazol-1-yl)propylamino]benzonitrile
CID 115574138
2-(2-cyanoanilino)ethylurea
CID 83111551
2-[2-(2-oxo-1-pyridinyl)ethylamino]benzonitrile
CID 82897285

Frequently Asked Questions

What is the IUPAC name of 2-[6-[4-hydroxy-2-(hydroxymethyl)piperidin-1-yl]hexylamino]benzonitrile?
The IUPAC name of 2-[6-[4-hydroxy-2-(hydroxymethyl)piperidin-1-yl]hexylamino]benzonitrile (CID 162439464) is 2-[6-[4-hydroxy-2-(hydroxymethyl)piperidin-1-yl]hexylamino]benzonitrile.
What is the SMILES notation for 2-[6-[4-hydroxy-2-(hydroxymethyl)piperidin-1-yl]hexylamino]benzonitrile?
The canonical SMILES for 2-[6-[4-hydroxy-2-(hydroxymethyl)piperidin-1-yl]hexylamino]benzonitrile is N#Cc1ccccc1NCCCCCCN1CCC(O)CC1CO.
What is the InChIKey of 2-[6-[4-hydroxy-2-(hydroxymethyl)piperidin-1-yl]hexylamino]benzonitrile?
The InChIKey is NSDJIHSJXQIQQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O2/c20-14-16-7-3-4-8-19(16)21-10-5-1-2-6-11-22-12-9-18(24)13-17(22)15-23/h3-4,7-8,17-18,21,23-24H,1-2,5-6,9-13,15H2.
What are the key properties of 2-[6-[4-hydroxy-2-(hydroxymethyl)piperidin-1-yl]hexylamino]benzonitrile?
2-[6-[4-hydroxy-2-(hydroxymethyl)piperidin-1-yl]hexylamino]benzonitrile has a molecular weight of 331.46 g/mol, XLogP of 2.35, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[4-hydroxy-2-(hydroxymethyl)piperidin-1-yl]hexylamino]benzonitrile is sourced from PubChem (CID 162439464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).