N-(1-chlorobutan-2-yl)-1-methylcyclohexane-1-carboxamide

C12H22ClNO — CID 106828986

IUPACN-(1-chlorobutan-2-yl)-1-methylcyclohexane-1-carboxamide
SMILESCCC(CCl)NC(=O)C1(C)CCCCC1
InChIInChI=1S/C12H22ClNO/c1-3-10(9-13)14-11(15)12(2)7-5-4-6-8-12/h10H,3-9H2,1-2H3,(H,14,15)
InChIKeyXCCJHFTWOWVXFQ-UHFFFAOYSA-N
MW231.77 g/mol
LogP3.09
Rot. Bonds4

About N-(1-chlorobutan-2-yl)-1-methylcyclohexane-1-carboxamide

N-(1-chlorobutan-2-yl)-1-methylcyclohexane-1-carboxamide (PubChem CID 106828986) has the molecular formula C12H22ClNO and a molecular weight of 231.77 g/mol. Its IUPAC name is N-(1-chlorobutan-2-yl)-1-methylcyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-(1-chlorobutan-2-yl)-1-methylcyclohexane-1-carboxamide
PubChem CID106828986
Molecular FormulaC12H22ClNO
Molecular Weight231.77 g/mol
Exact Mass231.14
IUPAC NameN-(1-chlorobutan-2-yl)-1-methylcyclohexane-1-carboxamide
SMILESCCC(CCl)NC(=O)C1(C)CCCCC1
InChIInChI=1S/C12H22ClNO/c1-3-10(9-13)14-11(15)12(2)7-5-4-6-8-12/h10H,3-9H2,1-2H3,(H,14,15)
InChIKeyXCCJHFTWOWVXFQ-UHFFFAOYSA-N
XLogP3.09
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 ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[(2R)-1-hydroxybutan-2-yl]-1-methylcyclopentane-1-carboxamide
CID 103920108
N-(1-aminopentan-3-yl)-1-methylcyclohexane-1-carboxamide
CID 106825992
N-(1-chlorobutan-2-yl)-1-ethylcyclopentane-1-carboxamide
CID 114294579
1-methyl-N-pentan-2-ylcyclohexane-1-carboxamide
CID 165121512
diethyl 2-[(1-methylcyclohexanecarbonyl)amino]propanedioate
CID 106828158
N-hexan-3-yl-3-methylpiperidine-3-carboxamide
CID 63134940
N-hex-1-yn-3-yl-1-methylcyclohexane-1-carboxamide
CID 103528999
N-(1-bromo-3-methoxypropan-2-yl)-1-methylcyclohexane-1-carboxamide
CID 106184425
1-amino-N-pentan-3-ylcyclohexane-1-carboxamide;hydrochloride
CID 119263350
N-(1-bromopropan-2-yl)-1-methylcyclohexane-1-carboxamide
CID 106829026
N-[(2R)-1-hydroxybutan-2-yl]-4-methylpiperidine-4-carboxamide
CID 107221454
2-[(1-methylcyclohexanecarbonyl)amino]propanoic acid
CID 21354705

Frequently Asked Questions

What is the IUPAC name of N-(1-chlorobutan-2-yl)-1-methylcyclohexane-1-carboxamide?
The IUPAC name of N-(1-chlorobutan-2-yl)-1-methylcyclohexane-1-carboxamide (CID 106828986) is N-(1-chlorobutan-2-yl)-1-methylcyclohexane-1-carboxamide.
What is the SMILES notation for N-(1-chlorobutan-2-yl)-1-methylcyclohexane-1-carboxamide?
The canonical SMILES for N-(1-chlorobutan-2-yl)-1-methylcyclohexane-1-carboxamide is CCC(CCl)NC(=O)C1(C)CCCCC1.
What is the InChIKey of N-(1-chlorobutan-2-yl)-1-methylcyclohexane-1-carboxamide?
The InChIKey is XCCJHFTWOWVXFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22ClNO/c1-3-10(9-13)14-11(15)12(2)7-5-4-6-8-12/h10H,3-9H2,1-2H3,(H,14,15).
What are the key properties of N-(1-chlorobutan-2-yl)-1-methylcyclohexane-1-carboxamide?
N-(1-chlorobutan-2-yl)-1-methylcyclohexane-1-carboxamide has a molecular weight of 231.77 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-chlorobutan-2-yl)-1-methylcyclohexane-1-carboxamide is sourced from PubChem (CID 106828986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).