4-[3-(hydroxymethyl)pentan-3-ylamino]butanenitrile

C10H20N2O — CID 62518524

IUPAC4-[3-(hydroxymethyl)pentan-3-ylamino]butanenitrile
SMILESCCC(CC)(CO)NCCCC#N
InChIInChI=1S/C10H20N2O/c1-3-10(4-2,9-13)12-8-6-5-7-11/h12-13H,3-6,8-9H2,1-2H3
InChIKeyQYQSLDDXZNXFRD-UHFFFAOYSA-N
MW184.28 g/mol
LogP1.43
Rot. Bonds7

About 4-[3-(hydroxymethyl)pentan-3-ylamino]butanenitrile

4-[3-(hydroxymethyl)pentan-3-ylamino]butanenitrile (PubChem CID 62518524) has the molecular formula C10H20N2O and a molecular weight of 184.28 g/mol. Its IUPAC name is 4-[3-(hydroxymethyl)pentan-3-ylamino]butanenitrile.

Molecular Properties

Compound Name4-[3-(hydroxymethyl)pentan-3-ylamino]butanenitrile
PubChem CID62518524
Molecular FormulaC10H20N2O
Molecular Weight184.28 g/mol
Exact Mass184.16
IUPAC Name4-[3-(hydroxymethyl)pentan-3-ylamino]butanenitrile
SMILESCCC(CC)(CO)NCCCC#N
InChIInChI=1S/C10H20N2O/c1-3-10(4-2,9-13)12-8-6-5-7-11/h12-13H,3-6,8-9H2,1-2H3
InChIKeyQYQSLDDXZNXFRD-UHFFFAOYSA-N
XLogP1.43
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.28
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[3-(hydroxymethyl)pentan-3-ylamino]butanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[3-(hydroxymethyl)pentan-3-ylamino]butanenitrile?
The IUPAC name of 4-[3-(hydroxymethyl)pentan-3-ylamino]butanenitrile (CID 62518524) is 4-[3-(hydroxymethyl)pentan-3-ylamino]butanenitrile.
What is the SMILES notation for 4-[3-(hydroxymethyl)pentan-3-ylamino]butanenitrile?
The canonical SMILES for 4-[3-(hydroxymethyl)pentan-3-ylamino]butanenitrile is CCC(CC)(CO)NCCCC#N.
What is the InChIKey of 4-[3-(hydroxymethyl)pentan-3-ylamino]butanenitrile?
The InChIKey is QYQSLDDXZNXFRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2O/c1-3-10(4-2,9-13)12-8-6-5-7-11/h12-13H,3-6,8-9H2,1-2H3.
What are the key properties of 4-[3-(hydroxymethyl)pentan-3-ylamino]butanenitrile?
4-[3-(hydroxymethyl)pentan-3-ylamino]butanenitrile has a molecular weight of 184.28 g/mol, XLogP of 1.43, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(hydroxymethyl)pentan-3-ylamino]butanenitrile is sourced from PubChem (CID 62518524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).