2-(cyclopropylamino)-4-(3-hydroxypropylsulfanyl)-2-methylpentanenitrile

C12H22N2OS — CID 66127896

IUPAC2-(cyclopropylamino)-4-(3-hydroxypropylsulfanyl)-2-methylpentanenitrile
SMILESCC(CC(C)(C#N)NC1CC1)SCCCO
InChIInChI=1S/C12H22N2OS/c1-10(16-7-3-6-15)8-12(2,9-13)14-11-4-5-11/h10-11,14-15H,3-8H2,1-2H3
InChIKeyDCCOANQXWZBVNM-UHFFFAOYSA-N
MW242.39 g/mol
LogP1.91
Rot. Bonds8

About 2-(cyclopropylamino)-4-(3-hydroxypropylsulfanyl)-2-methylpentanenitrile

2-(cyclopropylamino)-4-(3-hydroxypropylsulfanyl)-2-methylpentanenitrile (PubChem CID 66127896) has the molecular formula C12H22N2OS and a molecular weight of 242.39 g/mol. Its IUPAC name is 2-(cyclopropylamino)-4-(3-hydroxypropylsulfanyl)-2-methylpentanenitrile.

Molecular Properties

Compound Name2-(cyclopropylamino)-4-(3-hydroxypropylsulfanyl)-2-methylpentanenitrile
PubChem CID66127896
Molecular FormulaC12H22N2OS
Molecular Weight242.39 g/mol
Exact Mass242.15
IUPAC Name2-(cyclopropylamino)-4-(3-hydroxypropylsulfanyl)-2-methylpentanenitrile
SMILESCC(CC(C)(C#N)NC1CC1)SCCCO
InChIInChI=1S/C12H22N2OS/c1-10(16-7-3-6-15)8-12(2,9-13)14-11-4-5-11/h10-11,14-15H,3-8H2,1-2H3
InChIKeyDCCOANQXWZBVNM-UHFFFAOYSA-N
XLogP1.91
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.39
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(cyclopropylamino)-4-(3-hydroxypropylsulfanyl)-2-methylpentanenitrile 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 2-(cyclopropylamino)-4-(3-hydroxypropylsulfanyl)-2-methylpentanenitrile?
The IUPAC name of 2-(cyclopropylamino)-4-(3-hydroxypropylsulfanyl)-2-methylpentanenitrile (CID 66127896) is 2-(cyclopropylamino)-4-(3-hydroxypropylsulfanyl)-2-methylpentanenitrile.
What is the SMILES notation for 2-(cyclopropylamino)-4-(3-hydroxypropylsulfanyl)-2-methylpentanenitrile?
The canonical SMILES for 2-(cyclopropylamino)-4-(3-hydroxypropylsulfanyl)-2-methylpentanenitrile is CC(CC(C)(C#N)NC1CC1)SCCCO.
What is the InChIKey of 2-(cyclopropylamino)-4-(3-hydroxypropylsulfanyl)-2-methylpentanenitrile?
The InChIKey is DCCOANQXWZBVNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2OS/c1-10(16-7-3-6-15)8-12(2,9-13)14-11-4-5-11/h10-11,14-15H,3-8H2,1-2H3.
What are the key properties of 2-(cyclopropylamino)-4-(3-hydroxypropylsulfanyl)-2-methylpentanenitrile?
2-(cyclopropylamino)-4-(3-hydroxypropylsulfanyl)-2-methylpentanenitrile has a molecular weight of 242.39 g/mol, XLogP of 1.91, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylamino)-4-(3-hydroxypropylsulfanyl)-2-methylpentanenitrile is sourced from PubChem (CID 66127896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).