3-chloro-N-[1-(hydroxymethyl)-4-methylcyclohexyl]-2-methylpropanamide

C12H22ClNO2 — CID 62726873

IUPAC3-chloro-N-[1-(hydroxymethyl)-4-methylcyclohexyl]-2-methylpropanamide
SMILESCC1CCC(CO)(NC(=O)C(C)CCl)CC1
InChIInChI=1S/C12H22ClNO2/c1-9-3-5-12(8-15,6-4-9)14-11(16)10(2)7-13/h9-10,15H,3-8H2,1-2H3,(H,14,16)
InChIKeyKZMONNXNOHCZAS-UHFFFAOYSA-N
MW247.77 g/mol
LogP1.92
Rot. Bonds4

About 3-chloro-N-[1-(hydroxymethyl)-4-methylcyclohexyl]-2-methylpropanamide

3-chloro-N-[1-(hydroxymethyl)-4-methylcyclohexyl]-2-methylpropanamide (PubChem CID 62726873) has the molecular formula C12H22ClNO2 and a molecular weight of 247.77 g/mol. Its IUPAC name is 3-chloro-N-[1-(hydroxymethyl)-4-methylcyclohexyl]-2-methylpropanamide.

Molecular Properties

Compound Name3-chloro-N-[1-(hydroxymethyl)-4-methylcyclohexyl]-2-methylpropanamide
PubChem CID62726873
Molecular FormulaC12H22ClNO2
Molecular Weight247.77 g/mol
Exact Mass247.13
IUPAC Name3-chloro-N-[1-(hydroxymethyl)-4-methylcyclohexyl]-2-methylpropanamide
SMILESCC1CCC(CO)(NC(=O)C(C)CCl)CC1
InChIInChI=1S/C12H22ClNO2/c1-9-3-5-12(8-15,6-4-9)14-11(16)10(2)7-13/h9-10,15H,3-8H2,1-2H3,(H,14,16)
InChIKeyKZMONNXNOHCZAS-UHFFFAOYSA-N
XLogP1.92
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.77
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]-2-methyl-3-oxopropanoic acid
CID 114898352
(2R)-2-amino-N-[1-(hydroxymethyl)-4-methylcyclohexyl]propanamide
CID 78991060
3-amino-N-[1-(hydroxymethyl)-4-methylcyclohexyl]butanamide
CID 62553215
N-[1-(hydroxymethyl)-4-methylcyclohexyl]cyclopropanecarboxamide
CID 62525414
2-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]propanoic acid
CID 62552009
N-[1-(hydroxymethyl)-4-methylcyclohexyl]-2-phenoxypropanamide
CID 62527498
2-(aminomethyl)-N-[1-(hydroxymethyl)-4-methylcyclohexyl]-4,4-dimethylpentanamide
CID 107472051
2-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]-N-pentan-3-ylpropanamide
CID 62552678
N-[1-(hydroxymethyl)-4-methylcyclohexyl]prop-2-enamide
CID 62526480
1-ethyl-3-[1-(hydroxymethyl)-4-methylcyclohexyl]urea
CID 62525823
4-methyl-1-[[2-methyl-3-(methylamino)propanoyl]amino]cyclohexane-1-carboxylic acid
CID 79202744
2-[[1-(hydroxymethyl)-4-methylcyclohexyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 62553169

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[1-(hydroxymethyl)-4-methylcyclohexyl]-2-methylpropanamide?
The IUPAC name of 3-chloro-N-[1-(hydroxymethyl)-4-methylcyclohexyl]-2-methylpropanamide (CID 62726873) is 3-chloro-N-[1-(hydroxymethyl)-4-methylcyclohexyl]-2-methylpropanamide.
What is the SMILES notation for 3-chloro-N-[1-(hydroxymethyl)-4-methylcyclohexyl]-2-methylpropanamide?
The canonical SMILES for 3-chloro-N-[1-(hydroxymethyl)-4-methylcyclohexyl]-2-methylpropanamide is CC1CCC(CO)(NC(=O)C(C)CCl)CC1.
What is the InChIKey of 3-chloro-N-[1-(hydroxymethyl)-4-methylcyclohexyl]-2-methylpropanamide?
The InChIKey is KZMONNXNOHCZAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22ClNO2/c1-9-3-5-12(8-15,6-4-9)14-11(16)10(2)7-13/h9-10,15H,3-8H2,1-2H3,(H,14,16).
What are the key properties of 3-chloro-N-[1-(hydroxymethyl)-4-methylcyclohexyl]-2-methylpropanamide?
3-chloro-N-[1-(hydroxymethyl)-4-methylcyclohexyl]-2-methylpropanamide has a molecular weight of 247.77 g/mol, XLogP of 1.92, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[1-(hydroxymethyl)-4-methylcyclohexyl]-2-methylpropanamide is sourced from PubChem (CID 62726873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).