N-(4-chlorobutyl)-N-methylcyclohexanecarboxamide

C12H22ClNO — CID 10847145

IUPACN-(4-chlorobutyl)-N-methylcyclohexanecarboxamide
SMILESCN(CCCCCl)C(=O)C1CCCCC1
InChIInChI=1S/C12H22ClNO/c1-14(10-6-5-9-13)12(15)11-7-3-2-4-8-11/h11H,2-10H2,1H3
InChIKeyOPFMVDSRWPRKBW-UHFFFAOYSA-N
MW231.77 g/mol
LogP3.04
Rot. Bonds5

About N-(4-chlorobutyl)-N-methylcyclohexanecarboxamide

N-(4-chlorobutyl)-N-methylcyclohexanecarboxamide (PubChem CID 10847145) has the molecular formula C12H22ClNO and a molecular weight of 231.77 g/mol. Its IUPAC name is N-(4-chlorobutyl)-N-methylcyclohexanecarboxamide.

Molecular Properties

Compound NameN-(4-chlorobutyl)-N-methylcyclohexanecarboxamide
PubChem CID10847145
Molecular FormulaC12H22ClNO
Molecular Weight231.77 g/mol
Exact Mass231.14
IUPAC NameN-(4-chlorobutyl)-N-methylcyclohexanecarboxamide
SMILESCN(CCCCCl)C(=O)C1CCCCC1
InChIInChI=1S/C12H22ClNO/c1-14(10-6-5-9-13)12(15)11-7-3-2-4-8-11/h11H,2-10H2,1H3
InChIKeyOPFMVDSRWPRKBW-UHFFFAOYSA-N
XLogP3.04
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.77
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4-chlorobutyl)-N-methylcyclohexanecarboxamide?
The IUPAC name of N-(4-chlorobutyl)-N-methylcyclohexanecarboxamide (CID 10847145) is N-(4-chlorobutyl)-N-methylcyclohexanecarboxamide.
What is the SMILES notation for N-(4-chlorobutyl)-N-methylcyclohexanecarboxamide?
The canonical SMILES for N-(4-chlorobutyl)-N-methylcyclohexanecarboxamide is CN(CCCCCl)C(=O)C1CCCCC1.
What is the InChIKey of N-(4-chlorobutyl)-N-methylcyclohexanecarboxamide?
The InChIKey is OPFMVDSRWPRKBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22ClNO/c1-14(10-6-5-9-13)12(15)11-7-3-2-4-8-11/h11H,2-10H2,1H3.
What are the key properties of N-(4-chlorobutyl)-N-methylcyclohexanecarboxamide?
N-(4-chlorobutyl)-N-methylcyclohexanecarboxamide has a molecular weight of 231.77 g/mol, XLogP of 3.04, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorobutyl)-N-methylcyclohexanecarboxamide is sourced from PubChem (CID 10847145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).