2-bromo-N-[[1-(hydroxymethyl)cyclohexyl]methyl]butanamide

C12H22BrNO2 — CID 103966036

IUPAC2-bromo-N-[[1-(hydroxymethyl)cyclohexyl]methyl]butanamide
SMILESCCC(Br)C(=O)NCC1(CO)CCCCC1
InChIInChI=1S/C12H22BrNO2/c1-2-10(13)11(16)14-8-12(9-15)6-4-3-5-7-12/h10,15H,2-9H2,1H3,(H,14,16)
InChIKeyCUBMETUZGSPZLO-UHFFFAOYSA-N
MW292.22 g/mol
LogP2.22
Rot. Bonds5

About 2-bromo-N-[[1-(hydroxymethyl)cyclohexyl]methyl]butanamide

2-bromo-N-[[1-(hydroxymethyl)cyclohexyl]methyl]butanamide (PubChem CID 103966036) has the molecular formula C12H22BrNO2 and a molecular weight of 292.22 g/mol. Its IUPAC name is 2-bromo-N-[[1-(hydroxymethyl)cyclohexyl]methyl]butanamide.

Molecular Properties

Compound Name2-bromo-N-[[1-(hydroxymethyl)cyclohexyl]methyl]butanamide
PubChem CID103966036
Molecular FormulaC12H22BrNO2
Molecular Weight292.22 g/mol
Exact Mass291.08
IUPAC Name2-bromo-N-[[1-(hydroxymethyl)cyclohexyl]methyl]butanamide
SMILESCCC(Br)C(=O)NCC1(CO)CCCCC1
InChIInChI=1S/C12H22BrNO2/c1-2-10(13)11(16)14-8-12(9-15)6-4-3-5-7-12/h10,15H,2-9H2,1H3,(H,14,16)
InChIKeyCUBMETUZGSPZLO-UHFFFAOYSA-N
XLogP2.22
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
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

N-[[1-(hydroxymethyl)cyclohexyl]methyl]-2-sulfanylpropanamide
CID 107034279
(2S)-2-amino-N-[[1-(hydroxymethyl)cyclopentyl]methyl]-3-methylpentanamide
CID 113293910
(2S)-2-amino-N-[[1-(hydroxymethyl)cyclopentyl]methyl]propanamide
CID 115360089
N-[[1-(hydroxymethyl)cyclopentyl]methyl]-2,3-dimethylbutanamide
CID 115362678
2-acetamido-N-[[1-(hydroxymethyl)cyclohexyl]methyl]propanamide
CID 112699726
N-[[1-(hydroxymethyl)cyclohexyl]methyl]butanamide
CID 110292524
3-amino-4-[[1-(hydroxymethyl)cyclohexyl]methylamino]-4-oxobutanoic acid
CID 103966705
[1-(hydroxymethyl)cyclopentyl]methylcarbamic acid
CID 66597374
methyl N-[[1-(hydroxymethyl)cyclohexyl]methyl]carbamate
CID 110292599
[1-[(3-ethylpentan-2-ylamino)methyl]cyclohexyl]methanol
CID 81419360
(2S)-N-[[1-(hydroxymethyl)cyclopentyl]methyl]-2-pyrrolidin-1-ylpropanamide
CID 125439624
2-(aminomethyl)-N-[[1-(hydroxymethyl)cyclopentyl]methyl]-3-methylbutanamide
CID 113293899

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[[1-(hydroxymethyl)cyclohexyl]methyl]butanamide?
The IUPAC name of 2-bromo-N-[[1-(hydroxymethyl)cyclohexyl]methyl]butanamide (CID 103966036) is 2-bromo-N-[[1-(hydroxymethyl)cyclohexyl]methyl]butanamide.
What is the SMILES notation for 2-bromo-N-[[1-(hydroxymethyl)cyclohexyl]methyl]butanamide?
The canonical SMILES for 2-bromo-N-[[1-(hydroxymethyl)cyclohexyl]methyl]butanamide is CCC(Br)C(=O)NCC1(CO)CCCCC1.
What is the InChIKey of 2-bromo-N-[[1-(hydroxymethyl)cyclohexyl]methyl]butanamide?
The InChIKey is CUBMETUZGSPZLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22BrNO2/c1-2-10(13)11(16)14-8-12(9-15)6-4-3-5-7-12/h10,15H,2-9H2,1H3,(H,14,16).
What are the key properties of 2-bromo-N-[[1-(hydroxymethyl)cyclohexyl]methyl]butanamide?
2-bromo-N-[[1-(hydroxymethyl)cyclohexyl]methyl]butanamide has a molecular weight of 292.22 g/mol, XLogP of 2.22, 5 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)cyclohexyl]methyl]butanamide is sourced from PubChem (CID 103966036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).