3-bromo-2-(diethylamino)-4-methylpentanenitrile

C10H19BrN2 — CID 13203919

IUPAC3-bromo-2-(diethylamino)-4-methylpentanenitrile
SMILESCCN(CC)C(C#N)C(Br)C(C)C
InChIInChI=1S/C10H19BrN2/c1-5-13(6-2)9(7-12)10(11)8(3)4/h8-10H,5-6H2,1-4H3
InChIKeyPXEIGEBQJBTBRR-UHFFFAOYSA-N
MW247.18 g/mol
LogP2.64
Rot. Bonds5

About 3-bromo-2-(diethylamino)-4-methylpentanenitrile

3-bromo-2-(diethylamino)-4-methylpentanenitrile (PubChem CID 13203919) has the molecular formula C10H19BrN2 and a molecular weight of 247.18 g/mol. Its IUPAC name is 3-bromo-2-(diethylamino)-4-methylpentanenitrile.

Molecular Properties

Compound Name3-bromo-2-(diethylamino)-4-methylpentanenitrile
PubChem CID13203919
Molecular FormulaC10H19BrN2
Molecular Weight247.18 g/mol
Exact Mass246.07
IUPAC Name3-bromo-2-(diethylamino)-4-methylpentanenitrile
SMILESCCN(CC)C(C#N)C(Br)C(C)C
InChIInChI=1S/C10H19BrN2/c1-5-13(6-2)9(7-12)10(11)8(3)4/h8-10H,5-6H2,1-4H3
InChIKeyPXEIGEBQJBTBRR-UHFFFAOYSA-N
XLogP2.64
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.18
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-bromo-2-(diethylamino)-4-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 3-bromo-2-(diethylamino)-4-methylpentanenitrile?
The IUPAC name of 3-bromo-2-(diethylamino)-4-methylpentanenitrile (CID 13203919) is 3-bromo-2-(diethylamino)-4-methylpentanenitrile.
What is the SMILES notation for 3-bromo-2-(diethylamino)-4-methylpentanenitrile?
The canonical SMILES for 3-bromo-2-(diethylamino)-4-methylpentanenitrile is CCN(CC)C(C#N)C(Br)C(C)C.
What is the InChIKey of 3-bromo-2-(diethylamino)-4-methylpentanenitrile?
The InChIKey is PXEIGEBQJBTBRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19BrN2/c1-5-13(6-2)9(7-12)10(11)8(3)4/h8-10H,5-6H2,1-4H3.
What are the key properties of 3-bromo-2-(diethylamino)-4-methylpentanenitrile?
3-bromo-2-(diethylamino)-4-methylpentanenitrile has a molecular weight of 247.18 g/mol, XLogP of 2.64, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-(diethylamino)-4-methylpentanenitrile is sourced from PubChem (CID 13203919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).