N-[(4-bromo-3-fluorophenyl)methyl]-3-imidazol-1-ylpropan-1-amine

C13H15BrFN3 — CID 81003217

IUPACN-[(4-bromo-3-fluorophenyl)methyl]-3-imidazol-1-ylpropan-1-amine
SMILESFc1cc(CNCCCn2ccnc2)ccc1Br
InChIInChI=1S/C13H15BrFN3/c14-12-3-2-11(8-13(12)15)9-16-4-1-6-18-7-5-17-10-18/h2-3,5,7-8,10,16H,1,4,6,9H2
InChIKeyLAXHLKAYUFOCGR-UHFFFAOYSA-N
MW312.19 g/mol
LogP2.96
Rot. Bonds6

About N-[(4-bromo-3-fluorophenyl)methyl]-3-imidazol-1-ylpropan-1-amine

N-[(4-bromo-3-fluorophenyl)methyl]-3-imidazol-1-ylpropan-1-amine (PubChem CID 81003217) has the molecular formula C13H15BrFN3 and a molecular weight of 312.19 g/mol. Its IUPAC name is N-[(4-bromo-3-fluorophenyl)methyl]-3-imidazol-1-ylpropan-1-amine.

Molecular Properties

Compound NameN-[(4-bromo-3-fluorophenyl)methyl]-3-imidazol-1-ylpropan-1-amine
PubChem CID81003217
Molecular FormulaC13H15BrFN3
Molecular Weight312.19 g/mol
Exact Mass311.04
IUPAC NameN-[(4-bromo-3-fluorophenyl)methyl]-3-imidazol-1-ylpropan-1-amine
SMILESFc1cc(CNCCCn2ccnc2)ccc1Br
InChIInChI=1S/C13H15BrFN3/c14-12-3-2-11(8-13(12)15)9-16-4-1-6-18-7-5-17-10-18/h2-3,5,7-8,10,16H,1,4,6,9H2
InChIKeyLAXHLKAYUFOCGR-UHFFFAOYSA-N
XLogP2.96
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.19
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-fluoro-3-methylphenyl)methyl]-3-imidazol-1-ylpropan-1-amine
CID 62122292
N-[(4-fluorophenyl)methyl]-3-imidazol-1-ylpropan-1-amine;hydrochloride
CID 17155304
N-[(3-bromo-4-propoxyphenyl)methyl]-3-imidazol-1-ylpropan-1-amine
CID 29222813
N-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-3-imidazol-1-ylpropan-1-amine
CID 17156644
3-imidazol-1-yl-N-(pyridin-4-ylmethyl)propan-1-amine
CID 15943325
2-fluoro-5-[(4-imidazol-1-ylbutylamino)methyl]benzonitrile
CID 107880172
N-[(3-fluorophenyl)methyl]-4-imidazol-1-ylbutan-1-amine
CID 61070174
N-[(3,4-dichlorophenyl)methyl]-4-imidazol-1-ylbutan-1-amine
CID 61069624
N-[(4-chlorophenyl)methyl]-4-imidazol-1-ylbutan-1-amine;dihydrochloride
CID 19429491
3-imidazol-1-yl-N-[[4-(4-methylphenyl)phenyl]methyl]propan-1-amine
CID 142817924
4-imidazol-1-yl-N-(naphthalen-2-ylmethyl)butan-1-amine
CID 61071099
N-[(3,5-dichlorophenyl)methyl]-3-imidazol-1-ylpropan-1-amine
CID 60788679

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-3-fluorophenyl)methyl]-3-imidazol-1-ylpropan-1-amine?
The IUPAC name of N-[(4-bromo-3-fluorophenyl)methyl]-3-imidazol-1-ylpropan-1-amine (CID 81003217) is N-[(4-bromo-3-fluorophenyl)methyl]-3-imidazol-1-ylpropan-1-amine.
What is the SMILES notation for N-[(4-bromo-3-fluorophenyl)methyl]-3-imidazol-1-ylpropan-1-amine?
The canonical SMILES for N-[(4-bromo-3-fluorophenyl)methyl]-3-imidazol-1-ylpropan-1-amine is Fc1cc(CNCCCn2ccnc2)ccc1Br.
What is the InChIKey of N-[(4-bromo-3-fluorophenyl)methyl]-3-imidazol-1-ylpropan-1-amine?
The InChIKey is LAXHLKAYUFOCGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrFN3/c14-12-3-2-11(8-13(12)15)9-16-4-1-6-18-7-5-17-10-18/h2-3,5,7-8,10,16H,1,4,6,9H2.
What are the key properties of N-[(4-bromo-3-fluorophenyl)methyl]-3-imidazol-1-ylpropan-1-amine?
N-[(4-bromo-3-fluorophenyl)methyl]-3-imidazol-1-ylpropan-1-amine has a molecular weight of 312.19 g/mol, XLogP of 2.96, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-3-fluorophenyl)methyl]-3-imidazol-1-ylpropan-1-amine is sourced from PubChem (CID 81003217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).