N-(3-chloropropyl)-6-(hydroxymethyl)-N-methylcyclohex-3-ene-1-carboxamide

C12H20ClNO2 — CID 21266124

IUPACN-(3-chloropropyl)-6-(hydroxymethyl)-N-methylcyclohex-3-ene-1-carboxamide
SMILESCN(CCCCl)C(=O)C1CC=CCC1CO
InChIInChI=1S/C12H20ClNO2/c1-14(8-4-7-13)12(16)11-6-3-2-5-10(11)9-15/h2-3,10-11,15H,4-9H2,1H3
InChIKeyGGMJBJVQIBIYDH-UHFFFAOYSA-N
MW245.75 g/mol
LogP1.65
Rot. Bonds5

About N-(3-chloropropyl)-6-(hydroxymethyl)-N-methylcyclohex-3-ene-1-carboxamide

N-(3-chloropropyl)-6-(hydroxymethyl)-N-methylcyclohex-3-ene-1-carboxamide (PubChem CID 21266124) has the molecular formula C12H20ClNO2 and a molecular weight of 245.75 g/mol. Its IUPAC name is N-(3-chloropropyl)-6-(hydroxymethyl)-N-methylcyclohex-3-ene-1-carboxamide.

Molecular Properties

Compound NameN-(3-chloropropyl)-6-(hydroxymethyl)-N-methylcyclohex-3-ene-1-carboxamide
PubChem CID21266124
Molecular FormulaC12H20ClNO2
Molecular Weight245.75 g/mol
Exact Mass245.12
IUPAC NameN-(3-chloropropyl)-6-(hydroxymethyl)-N-methylcyclohex-3-ene-1-carboxamide
SMILESCN(CCCCl)C(=O)C1CC=CCC1CO
InChIInChI=1S/C12H20ClNO2/c1-14(8-4-7-13)12(16)11-6-3-2-5-10(11)9-15/h2-3,10-11,15H,4-9H2,1H3
InChIKeyGGMJBJVQIBIYDH-UHFFFAOYSA-N
XLogP1.65
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.75
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloropropyl)-6-(hydroxymethyl)-N-methylcyclohex-3-ene-1-carboxamide?
The IUPAC name of N-(3-chloropropyl)-6-(hydroxymethyl)-N-methylcyclohex-3-ene-1-carboxamide (CID 21266124) is N-(3-chloropropyl)-6-(hydroxymethyl)-N-methylcyclohex-3-ene-1-carboxamide.
What is the SMILES notation for N-(3-chloropropyl)-6-(hydroxymethyl)-N-methylcyclohex-3-ene-1-carboxamide?
The canonical SMILES for N-(3-chloropropyl)-6-(hydroxymethyl)-N-methylcyclohex-3-ene-1-carboxamide is CN(CCCCl)C(=O)C1CC=CCC1CO.
What is the InChIKey of N-(3-chloropropyl)-6-(hydroxymethyl)-N-methylcyclohex-3-ene-1-carboxamide?
The InChIKey is GGMJBJVQIBIYDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20ClNO2/c1-14(8-4-7-13)12(16)11-6-3-2-5-10(11)9-15/h2-3,10-11,15H,4-9H2,1H3.
What are the key properties of N-(3-chloropropyl)-6-(hydroxymethyl)-N-methylcyclohex-3-ene-1-carboxamide?
N-(3-chloropropyl)-6-(hydroxymethyl)-N-methylcyclohex-3-ene-1-carboxamide has a molecular weight of 245.75 g/mol, XLogP of 1.65, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloropropyl)-6-(hydroxymethyl)-N-methylcyclohex-3-ene-1-carboxamide is sourced from PubChem (CID 21266124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).