2-bromo-N-(3-imidazol-1-ylpropyl)-N-methylcyclohexan-1-amine

C13H22BrN3 — CID 102637243

IUPAC2-bromo-N-(3-imidazol-1-ylpropyl)-N-methylcyclohexan-1-amine
SMILESCN(CCCn1ccnc1)C1CCCCC1Br
InChIInChI=1S/C13H22BrN3/c1-16(13-6-3-2-5-12(13)14)8-4-9-17-10-7-15-11-17/h7,10-13H,2-6,8-9H2,1H3
InChIKeyVIIUMERALSUSEE-UHFFFAOYSA-N
MW300.24 g/mol
LogP2.91
Rot. Bonds5

About 2-bromo-N-(3-imidazol-1-ylpropyl)-N-methylcyclohexan-1-amine

2-bromo-N-(3-imidazol-1-ylpropyl)-N-methylcyclohexan-1-amine (PubChem CID 102637243) has the molecular formula C13H22BrN3 and a molecular weight of 300.24 g/mol. Its IUPAC name is 2-bromo-N-(3-imidazol-1-ylpropyl)-N-methylcyclohexan-1-amine.

Molecular Properties

Compound Name2-bromo-N-(3-imidazol-1-ylpropyl)-N-methylcyclohexan-1-amine
PubChem CID102637243
Molecular FormulaC13H22BrN3
Molecular Weight300.24 g/mol
Exact Mass299.10
IUPAC Name2-bromo-N-(3-imidazol-1-ylpropyl)-N-methylcyclohexan-1-amine
SMILESCN(CCCn1ccnc1)C1CCCCC1Br
InChIInChI=1S/C13H22BrN3/c1-16(13-6-3-2-5-12(13)14)8-4-9-17-10-7-15-11-17/h7,10-13H,2-6,8-9H2,1H3
InChIKeyVIIUMERALSUSEE-UHFFFAOYSA-N
XLogP2.91
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.24
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

cis-(1R,2S)-N-(2-imidazol-1-ylethyl)-N,2-dimethylcyclohexan-1-amine
CID 99581089
cis-(1S,2R)-N-(2-imidazol-1-ylethyl)-N,2-dimethylcyclohexan-1-amine
CID 99581081
2-bromo-N-(3-ethoxypropyl)-N-methylcyclohexan-1-amine
CID 102637350
2-bromo-N-(3-imidazol-1-ylpropyl)-N-methylprop-2-en-1-amine
CID 75435415
3-cyclopropyl-N-(3-imidazol-1-ylpropyl)-N-methyl-1,2,4-thiadiazol-5-amine
CID 133376676
N'-(3-imidazol-1-ylpropyl)-N'-methylpentane-1,5-diamine
CID 107207249
1-[3-imidazol-1-ylpropyl(methyl)amino]propan-2-ol
CID 62334128
4-[2-imidazol-1-ylethyl(methyl)amino]cyclohexan-1-one
CID 79119511
N-(3-imidazol-1-ylpropyl)-N,4-dimethylpyrimidin-2-amine
CID 133376553
N-(2-imidazol-1-ylethyl)-N-methyl-1,4-dioxaspiro[4.5]decan-8-amine
CID 79120650
3-[acetyl(3-imidazol-1-ylpropyl)amino]propanoic acid
CID 82323160
2-bromo-N-methyl-N-(2-morpholin-4-ylethyl)cyclohexan-1-amine
CID 102637303

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(3-imidazol-1-ylpropyl)-N-methylcyclohexan-1-amine?
The IUPAC name of 2-bromo-N-(3-imidazol-1-ylpropyl)-N-methylcyclohexan-1-amine (CID 102637243) is 2-bromo-N-(3-imidazol-1-ylpropyl)-N-methylcyclohexan-1-amine.
What is the SMILES notation for 2-bromo-N-(3-imidazol-1-ylpropyl)-N-methylcyclohexan-1-amine?
The canonical SMILES for 2-bromo-N-(3-imidazol-1-ylpropyl)-N-methylcyclohexan-1-amine is CN(CCCn1ccnc1)C1CCCCC1Br.
What is the InChIKey of 2-bromo-N-(3-imidazol-1-ylpropyl)-N-methylcyclohexan-1-amine?
The InChIKey is VIIUMERALSUSEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22BrN3/c1-16(13-6-3-2-5-12(13)14)8-4-9-17-10-7-15-11-17/h7,10-13H,2-6,8-9H2,1H3.
What are the key properties of 2-bromo-N-(3-imidazol-1-ylpropyl)-N-methylcyclohexan-1-amine?
2-bromo-N-(3-imidazol-1-ylpropyl)-N-methylcyclohexan-1-amine has a molecular weight of 300.24 g/mol, XLogP of 2.91, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(3-imidazol-1-ylpropyl)-N-methylcyclohexan-1-amine is sourced from PubChem (CID 102637243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).