3-chloro-N-methyl-N-(2-methylbutyl)propanamide

C9H18ClNO — CID 43295771

IUPAC3-chloro-N-methyl-N-(2-methylbutyl)propanamide
SMILESCCC(C)CN(C)C(=O)CCCl
InChIInChI=1S/C9H18ClNO/c1-4-8(2)7-11(3)9(12)5-6-10/h8H,4-7H2,1-3H3
InChIKeyBUZJVXPEQUIUNC-UHFFFAOYSA-N
MW191.70 g/mol
LogP2.12
Rot. Bonds5

About 3-chloro-N-methyl-N-(2-methylbutyl)propanamide

3-chloro-N-methyl-N-(2-methylbutyl)propanamide (PubChem CID 43295771) has the molecular formula C9H18ClNO and a molecular weight of 191.70 g/mol. Its IUPAC name is 3-chloro-N-methyl-N-(2-methylbutyl)propanamide.

Molecular Properties

Compound Name3-chloro-N-methyl-N-(2-methylbutyl)propanamide
PubChem CID43295771
Molecular FormulaC9H18ClNO
Molecular Weight191.70 g/mol
Exact Mass191.11
IUPAC Name3-chloro-N-methyl-N-(2-methylbutyl)propanamide
SMILESCCC(C)CN(C)C(=O)CCCl
InChIInChI=1S/C9H18ClNO/c1-4-8(2)7-11(3)9(12)5-6-10/h8H,4-7H2,1-3H3
InChIKeyBUZJVXPEQUIUNC-UHFFFAOYSA-N
XLogP2.12
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.70
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-methyl-N-(2-methylbutyl)propanamide?
The IUPAC name of 3-chloro-N-methyl-N-(2-methylbutyl)propanamide (CID 43295771) is 3-chloro-N-methyl-N-(2-methylbutyl)propanamide.
What is the SMILES notation for 3-chloro-N-methyl-N-(2-methylbutyl)propanamide?
The canonical SMILES for 3-chloro-N-methyl-N-(2-methylbutyl)propanamide is CCC(C)CN(C)C(=O)CCCl.
What is the InChIKey of 3-chloro-N-methyl-N-(2-methylbutyl)propanamide?
The InChIKey is BUZJVXPEQUIUNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18ClNO/c1-4-8(2)7-11(3)9(12)5-6-10/h8H,4-7H2,1-3H3.
What are the key properties of 3-chloro-N-methyl-N-(2-methylbutyl)propanamide?
3-chloro-N-methyl-N-(2-methylbutyl)propanamide has a molecular weight of 191.70 g/mol, XLogP of 2.12, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-methyl-N-(2-methylbutyl)propanamide is sourced from PubChem (CID 43295771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).