N-(3-chloropropyl)-2,2-dimethylcyclohexane-1-carboxamide

C12H22ClNO — CID 107179984

IUPACN-(3-chloropropyl)-2,2-dimethylcyclohexane-1-carboxamide
SMILESCC1(C)CCCCC1C(=O)NCCCCl
InChIInChI=1S/C12H22ClNO/c1-12(2)7-4-3-6-10(12)11(15)14-9-5-8-13/h10H,3-9H2,1-2H3,(H,14,15)
InChIKeyKQVQHEKULMRFQC-UHFFFAOYSA-N
MW231.77 g/mol
LogP2.95
Rot. Bonds4

About N-(3-chloropropyl)-2,2-dimethylcyclohexane-1-carboxamide

N-(3-chloropropyl)-2,2-dimethylcyclohexane-1-carboxamide (PubChem CID 107179984) has the molecular formula C12H22ClNO and a molecular weight of 231.77 g/mol. Its IUPAC name is N-(3-chloropropyl)-2,2-dimethylcyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-(3-chloropropyl)-2,2-dimethylcyclohexane-1-carboxamide
PubChem CID107179984
Molecular FormulaC12H22ClNO
Molecular Weight231.77 g/mol
Exact Mass231.14
IUPAC NameN-(3-chloropropyl)-2,2-dimethylcyclohexane-1-carboxamide
SMILESCC1(C)CCCCC1C(=O)NCCCCl
InChIInChI=1S/C12H22ClNO/c1-12(2)7-4-3-6-10(12)11(15)14-9-5-8-13/h10H,3-9H2,1-2H3,(H,14,15)
InChIKeyKQVQHEKULMRFQC-UHFFFAOYSA-N
XLogP2.95
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.77
LogP ≤ 52.95
H-Bond Donors ≤ 51
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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Related Compounds

N-(4-bromopentyl)-2,2-dimethylcyclohexane-1-carboxamide
CID 106131588
N-(4-bromobutyl)-2,2-dimethylcyclopentane-1-carboxamide
CID 107184530
N-[[1-(2-chloroethyl)cyclopropyl]methyl]-2,2-dimethylcyclopentane-1-carboxamide
CID 107184438
N-(3-hydroxybutyl)-2,2-dimethylcyclohexane-1-carboxamide
CID 107180369
2,2-dimethyl-N-(2-sulfamoylethyl)cyclohexane-1-carboxamide
CID 107182865
2,2-dimethyl-N-(2-oxopropyl)cyclohexane-1-carboxamide
CID 107178834
N-[[1-(chloromethyl)cyclopentyl]methyl]-2,2-dimethylcyclopentane-1-carboxamide
CID 107184226
N-[2-(2-chloroethyl)pentyl]-2,2-dimethylcyclohexane-1-carboxamide
CID 106117575
N-(5-hydroxy-2,2-dimethylpentyl)-2,2-dimethylcyclohexane-1-carboxamide
CID 107299247
N-hydroxy-2,2-dimethylcyclohexane-1-carboxamide
CID 87324456
N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2,2-dimethylcyclohexane-1-carboxamide
CID 114008358
N-[[1-(aminomethyl)cyclopropyl]methyl]-2,2-dimethylcyclohexane-1-carboxamide
CID 107184694

Frequently Asked Questions

What is the IUPAC name of N-(3-chloropropyl)-2,2-dimethylcyclohexane-1-carboxamide?
The IUPAC name of N-(3-chloropropyl)-2,2-dimethylcyclohexane-1-carboxamide (CID 107179984) is N-(3-chloropropyl)-2,2-dimethylcyclohexane-1-carboxamide.
What is the SMILES notation for N-(3-chloropropyl)-2,2-dimethylcyclohexane-1-carboxamide?
The canonical SMILES for N-(3-chloropropyl)-2,2-dimethylcyclohexane-1-carboxamide is CC1(C)CCCCC1C(=O)NCCCCl.
What is the InChIKey of N-(3-chloropropyl)-2,2-dimethylcyclohexane-1-carboxamide?
The InChIKey is KQVQHEKULMRFQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22ClNO/c1-12(2)7-4-3-6-10(12)11(15)14-9-5-8-13/h10H,3-9H2,1-2H3,(H,14,15).
What are the key properties of N-(3-chloropropyl)-2,2-dimethylcyclohexane-1-carboxamide?
N-(3-chloropropyl)-2,2-dimethylcyclohexane-1-carboxamide has a molecular weight of 231.77 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloropropyl)-2,2-dimethylcyclohexane-1-carboxamide is sourced from PubChem (CID 107179984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).