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

C11H20BrN3 — CID 107859114

IUPAC1-bromo-N-(3-imidazol-1-ylpropyl)-3-methylbutan-2-amine
SMILESCC(C)C(CBr)NCCCn1ccnc1
InChIInChI=1S/C11H20BrN3/c1-10(2)11(8-12)14-4-3-6-15-7-5-13-9-15/h5,7,9-11,14H,3-4,6,8H2,1-2H3
InChIKeyONOVTADFUUUBRN-UHFFFAOYSA-N
MW274.21 g/mol
LogP2.28
Rot. Bonds7

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

1-bromo-N-(3-imidazol-1-ylpropyl)-3-methylbutan-2-amine (PubChem CID 107859114) has the molecular formula C11H20BrN3 and a molecular weight of 274.21 g/mol. Its IUPAC name is 1-bromo-N-(3-imidazol-1-ylpropyl)-3-methylbutan-2-amine.

Molecular Properties

Compound Name1-bromo-N-(3-imidazol-1-ylpropyl)-3-methylbutan-2-amine
PubChem CID107859114
Molecular FormulaC11H20BrN3
Molecular Weight274.21 g/mol
Exact Mass273.08
IUPAC Name1-bromo-N-(3-imidazol-1-ylpropyl)-3-methylbutan-2-amine
SMILESCC(C)C(CBr)NCCCn1ccnc1
InChIInChI=1S/C11H20BrN3/c1-10(2)11(8-12)14-4-3-6-15-7-5-13-9-15/h5,7,9-11,14H,3-4,6,8H2,1-2H3
InChIKeyONOVTADFUUUBRN-UHFFFAOYSA-N
XLogP2.28
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.21
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(3-imidazol-1-ylpropyl)-2-methylpentan-3-amine
CID 43773808
2-N-(3-imidazol-1-ylpropyl)-1-N,1-N,3-trimethylbutane-1,2-diamine
CID 54960832
1-cyclopropyl-N-(3-imidazol-1-ylpropyl)-2-methylpropan-1-amine
CID 115704915
N-[(1R)-1-cyclopropylethyl]-3-imidazol-1-ylpropan-1-amine
CID 28993992
(2R)-N-(3-imidazol-1-ylpropyl)-1-methoxypropan-2-amine
CID 94210912
N-(1-cyclopropylethyl)-3-imidazol-1-ylpropan-1-amine
CID 43126800
methyl 2-(3-imidazol-1-ylpropylamino)-3-methylbutanoate
CID 54961185
N-(1-cyclobutylethyl)-3-imidazol-1-ylpropan-1-amine
CID 115704905
N-(3-bromopropyl)-3-imidazol-1-yl-N-propan-2-ylpropan-1-amine
CID 80679358
N-[1-(2-fluorophenyl)ethyl]-3-imidazol-1-ylpropan-1-amine
CID 43126802
3-imidazol-1-yl-N-[(1R)-1-(4-methoxyphenyl)ethyl]propan-1-amine
CID 28993976
3-imidazol-1-yl-N-[1-(3-methylphenyl)ethyl]propan-1-amine
CID 43773811

Frequently Asked Questions

What is the IUPAC name of 1-bromo-N-(3-imidazol-1-ylpropyl)-3-methylbutan-2-amine?
The IUPAC name of 1-bromo-N-(3-imidazol-1-ylpropyl)-3-methylbutan-2-amine (CID 107859114) is 1-bromo-N-(3-imidazol-1-ylpropyl)-3-methylbutan-2-amine.
What is the SMILES notation for 1-bromo-N-(3-imidazol-1-ylpropyl)-3-methylbutan-2-amine?
The canonical SMILES for 1-bromo-N-(3-imidazol-1-ylpropyl)-3-methylbutan-2-amine is CC(C)C(CBr)NCCCn1ccnc1.
What is the InChIKey of 1-bromo-N-(3-imidazol-1-ylpropyl)-3-methylbutan-2-amine?
The InChIKey is ONOVTADFUUUBRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20BrN3/c1-10(2)11(8-12)14-4-3-6-15-7-5-13-9-15/h5,7,9-11,14H,3-4,6,8H2,1-2H3.
What are the key properties of 1-bromo-N-(3-imidazol-1-ylpropyl)-3-methylbutan-2-amine?
1-bromo-N-(3-imidazol-1-ylpropyl)-3-methylbutan-2-amine has a molecular weight of 274.21 g/mol, XLogP of 2.28, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-N-(3-imidazol-1-ylpropyl)-3-methylbutan-2-amine is sourced from PubChem (CID 107859114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).