2-chloro-N,N-bis(3-methylbutyl)acetamide

C12H24ClNO — CID 2386089

IUPAC2-chloro-N,N-bis(3-methylbutyl)acetamide
SMILESCC(C)CCN(CCC(C)C)C(=O)CCl
InChIInChI=1S/C12H24ClNO/c1-10(2)5-7-14(12(15)9-13)8-6-11(3)4/h10-11H,5-9H2,1-4H3
InChIKeyKPTCQTDZEHPOQF-UHFFFAOYSA-N
MW233.78 g/mol
LogP3.15
Rot. Bonds7

About 2-chloro-N,N-bis(3-methylbutyl)acetamide

2-chloro-N,N-bis(3-methylbutyl)acetamide (PubChem CID 2386089) has the molecular formula C12H24ClNO and a molecular weight of 233.78 g/mol. Its IUPAC name is 2-chloro-N,N-bis(3-methylbutyl)acetamide.

Molecular Properties

Compound Name2-chloro-N,N-bis(3-methylbutyl)acetamide
PubChem CID2386089
Molecular FormulaC12H24ClNO
Molecular Weight233.78 g/mol
Exact Mass233.15
IUPAC Name2-chloro-N,N-bis(3-methylbutyl)acetamide
SMILESCC(C)CCN(CCC(C)C)C(=O)CCl
InChIInChI=1S/C12H24ClNO/c1-10(2)5-7-14(12(15)9-13)8-6-11(3)4/h10-11H,5-9H2,1-4H3
InChIKeyKPTCQTDZEHPOQF-UHFFFAOYSA-N
XLogP3.15
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.78
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-chloro-N,N-bis(3-methylbutyl)acetamide 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-chloro-N,N-bis(3-methylbutyl)acetamide?
The IUPAC name of 2-chloro-N,N-bis(3-methylbutyl)acetamide (CID 2386089) is 2-chloro-N,N-bis(3-methylbutyl)acetamide.
What is the SMILES notation for 2-chloro-N,N-bis(3-methylbutyl)acetamide?
The canonical SMILES for 2-chloro-N,N-bis(3-methylbutyl)acetamide is CC(C)CCN(CCC(C)C)C(=O)CCl.
What is the InChIKey of 2-chloro-N,N-bis(3-methylbutyl)acetamide?
The InChIKey is KPTCQTDZEHPOQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24ClNO/c1-10(2)5-7-14(12(15)9-13)8-6-11(3)4/h10-11H,5-9H2,1-4H3.
What are the key properties of 2-chloro-N,N-bis(3-methylbutyl)acetamide?
2-chloro-N,N-bis(3-methylbutyl)acetamide has a molecular weight of 233.78 g/mol, XLogP of 3.15, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N,N-bis(3-methylbutyl)acetamide is sourced from PubChem (CID 2386089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).