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

C12H22BrNO2 — CID 114328607

IUPAC2-bromo-N-[1-(hydroxymethyl)-3-methylcyclohexyl]-2-methylpropanamide
SMILESCC1CCCC(CO)(NC(=O)C(C)(C)Br)C1
InChIInChI=1S/C12H22BrNO2/c1-9-5-4-6-12(7-9,8-15)14-10(16)11(2,3)13/h9,15H,4-8H2,1-3H3,(H,14,16)
InChIKeyXMKKZMTUYHZAMY-UHFFFAOYSA-N
MW292.22 g/mol
LogP2.22
Rot. Bonds3

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

2-bromo-N-[1-(hydroxymethyl)-3-methylcyclohexyl]-2-methylpropanamide (PubChem CID 114328607) has the molecular formula C12H22BrNO2 and a molecular weight of 292.22 g/mol. Its IUPAC name is 2-bromo-N-[1-(hydroxymethyl)-3-methylcyclohexyl]-2-methylpropanamide.

Molecular Properties

Compound Name2-bromo-N-[1-(hydroxymethyl)-3-methylcyclohexyl]-2-methylpropanamide
PubChem CID114328607
Molecular FormulaC12H22BrNO2
Molecular Weight292.22 g/mol
Exact Mass291.08
IUPAC Name2-bromo-N-[1-(hydroxymethyl)-3-methylcyclohexyl]-2-methylpropanamide
SMILESCC1CCCC(CO)(NC(=O)C(C)(C)Br)C1
InChIInChI=1S/C12H22BrNO2/c1-9-5-4-6-12(7-9,8-15)14-10(16)11(2,3)13/h9,15H,4-8H2,1-3H3,(H,14,16)
InChIKeyXMKKZMTUYHZAMY-UHFFFAOYSA-N
XLogP2.22
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.22
LogP ≤ 52.22
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

3,3,3-trifluoro-N-[1-(hydroxymethyl)-3-methylcyclohexyl]propanamide
CID 62526667
2,2,2-trifluoro-N-[1-(hydroxymethyl)-3-methylcyclohexyl]acetamide
CID 62527207
4,4,4-trifluoro-N-[1-(hydroxymethyl)-3-methylcyclohexyl]butanamide
CID 65711361
3,3,3-trifluoro-N-[1-(hydroxymethyl)-3-methylcyclohexyl]-2-(trifluoromethyl)propanamide
CID 103310171
2,2-difluoro-N-[1-(hydroxymethyl)-3-methylcyclohexyl]acetamide
CID 103513915
2,2,3,3-tetrafluoro-N-[1-(hydroxymethyl)-3-methylcyclohexyl]propanamide
CID 108053408
2,2,3,3,3-pentafluoro-N-[1-(hydroxymethyl)-3-methylcyclohexyl]propanamide
CID 108092727
N-[1-(hydroxymethyl)cyclohexyl]propanamide
CID 62521101
N-[1-(hydroxymethyl)cyclohexyl]-2-methylpentanamide
CID 62521452
N-[1-(hydroxymethyl)-3-methylcyclohexyl]-2-methylpentanamide
CID 55087019
2-ethyl-N-[1-(hydroxymethyl)-3-methylcyclohexyl]hexanamide
CID 55087117
N-[1-(hydroxymethyl)-3-methylcyclohexyl]-2,2-dimethylbutanamide
CID 55103350

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[1-(hydroxymethyl)-3-methylcyclohexyl]-2-methylpropanamide?
The IUPAC name of 2-bromo-N-[1-(hydroxymethyl)-3-methylcyclohexyl]-2-methylpropanamide (CID 114328607) is 2-bromo-N-[1-(hydroxymethyl)-3-methylcyclohexyl]-2-methylpropanamide.
What is the SMILES notation for 2-bromo-N-[1-(hydroxymethyl)-3-methylcyclohexyl]-2-methylpropanamide?
The canonical SMILES for 2-bromo-N-[1-(hydroxymethyl)-3-methylcyclohexyl]-2-methylpropanamide is CC1CCCC(CO)(NC(=O)C(C)(C)Br)C1.
What is the InChIKey of 2-bromo-N-[1-(hydroxymethyl)-3-methylcyclohexyl]-2-methylpropanamide?
The InChIKey is XMKKZMTUYHZAMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22BrNO2/c1-9-5-4-6-12(7-9,8-15)14-10(16)11(2,3)13/h9,15H,4-8H2,1-3H3,(H,14,16).
What are the key properties of 2-bromo-N-[1-(hydroxymethyl)-3-methylcyclohexyl]-2-methylpropanamide?
2-bromo-N-[1-(hydroxymethyl)-3-methylcyclohexyl]-2-methylpropanamide has a molecular weight of 292.22 g/mol, XLogP of 2.22, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[1-(hydroxymethyl)-3-methylcyclohexyl]-2-methylpropanamide is sourced from PubChem (CID 114328607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).