2-chloro-N-ethyl-N-(3-methylbutyl)acetamide

C9H18ClNO — CID 91693903

IUPAC2-chloro-N-ethyl-N-(3-methylbutyl)acetamide
SMILESCCN(CCC(C)C)C(=O)CCl
InChIInChI=1S/C9H18ClNO/c1-4-11(9(12)7-10)6-5-8(2)3/h8H,4-7H2,1-3H3
InChIKeyJQTOQUGGWYCWII-UHFFFAOYSA-N
MW191.70 g/mol
LogP2.12
Rot. Bonds5

About 2-chloro-N-ethyl-N-(3-methylbutyl)acetamide

2-chloro-N-ethyl-N-(3-methylbutyl)acetamide (PubChem CID 91693903) has the molecular formula C9H18ClNO and a molecular weight of 191.70 g/mol. Its IUPAC name is 2-chloro-N-ethyl-N-(3-methylbutyl)acetamide.

Molecular Properties

Compound Name2-chloro-N-ethyl-N-(3-methylbutyl)acetamide
PubChem CID91693903
Molecular FormulaC9H18ClNO
Molecular Weight191.70 g/mol
Exact Mass191.11
IUPAC Name2-chloro-N-ethyl-N-(3-methylbutyl)acetamide
SMILESCCN(CCC(C)C)C(=O)CCl
InChIInChI=1S/C9H18ClNO/c1-4-11(9(12)7-10)6-5-8(2)3/h8H,4-7H2,1-3H3
InChIKeyJQTOQUGGWYCWII-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 2-chloro-N-ethyl-N-(3-methylbutyl)acetamide?
The IUPAC name of 2-chloro-N-ethyl-N-(3-methylbutyl)acetamide (CID 91693903) is 2-chloro-N-ethyl-N-(3-methylbutyl)acetamide.
What is the SMILES notation for 2-chloro-N-ethyl-N-(3-methylbutyl)acetamide?
The canonical SMILES for 2-chloro-N-ethyl-N-(3-methylbutyl)acetamide is CCN(CCC(C)C)C(=O)CCl.
What is the InChIKey of 2-chloro-N-ethyl-N-(3-methylbutyl)acetamide?
The InChIKey is JQTOQUGGWYCWII-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18ClNO/c1-4-11(9(12)7-10)6-5-8(2)3/h8H,4-7H2,1-3H3.
What are the key properties of 2-chloro-N-ethyl-N-(3-methylbutyl)acetamide?
2-chloro-N-ethyl-N-(3-methylbutyl)acetamide 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 2-chloro-N-ethyl-N-(3-methylbutyl)acetamide is sourced from PubChem (CID 91693903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).