1-(4-bromo-2-methoxyphenyl)-N-[(1-methylimidazol-4-yl)methyl]methanamine

C13H16BrN3O — CID 167793257

IUPAC1-(4-bromo-2-methoxyphenyl)-N-[(1-methylimidazol-4-yl)methyl]methanamine
SMILESCOc1cc(Br)ccc1CNCc1cn(C)cn1
InChIInChI=1S/C13H16BrN3O/c1-17-8-12(16-9-17)7-15-6-10-3-4-11(14)5-13(10)18-2/h3-5,8-9,15H,6-7H2,1-2H3
InChIKeyLSXVQDPNNQMYOF-UHFFFAOYSA-N
MW310.20 g/mol
LogP2.48
Rot. Bonds5

About 1-(4-bromo-2-methoxyphenyl)-N-[(1-methylimidazol-4-yl)methyl]methanamine

1-(4-bromo-2-methoxyphenyl)-N-[(1-methylimidazol-4-yl)methyl]methanamine (PubChem CID 167793257) has the molecular formula C13H16BrN3O and a molecular weight of 310.20 g/mol. Its IUPAC name is 1-(4-bromo-2-methoxyphenyl)-N-[(1-methylimidazol-4-yl)methyl]methanamine.

Molecular Properties

Compound Name1-(4-bromo-2-methoxyphenyl)-N-[(1-methylimidazol-4-yl)methyl]methanamine
PubChem CID167793257
Molecular FormulaC13H16BrN3O
Molecular Weight310.20 g/mol
Exact Mass309.05
IUPAC Name1-(4-bromo-2-methoxyphenyl)-N-[(1-methylimidazol-4-yl)methyl]methanamine
SMILESCOc1cc(Br)ccc1CNCc1cn(C)cn1
InChIInChI=1S/C13H16BrN3O/c1-17-8-12(16-9-17)7-15-6-10-3-4-11(14)5-13(10)18-2/h3-5,8-9,15H,6-7H2,1-2H3
InChIKeyLSXVQDPNNQMYOF-UHFFFAOYSA-N
XLogP2.48
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.20
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N'-[(4-bromo-2-methoxyphenyl)methyl]-N-propylpropane-1,3-diamine
CID 113410224
N-[(4-bromo-2-chlorophenyl)methyl]-1-(2,4-dimethoxyphenyl)methanamine
CID 115595290
N-[(5-bromo-2-chlorophenyl)methyl]-1-(2,4-dimethoxyphenyl)methanamine
CID 103792636
N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-(1-methylpyrazol-3-yl)methanamine
CID 78943295
1-(4-bromo-2-methoxyphenyl)-N,N-dimethylmethanamine
CID 117219351
N-[(1-methylimidazol-4-yl)methyl]-N'-propan-2-ylethane-1,2-diamine
CID 107971995
1,1-dimethyl-2-[(1-methylimidazol-4-yl)methyl]hydrazine
CID 130598738
N-[[1-[(4-bromo-2-fluorophenyl)methyl]imidazol-4-yl]methyl]ethanamine
CID 106718575
1-(5-bromo-2-methoxyphenyl)-N-(bromomethyl)methanamine
CID 115261862
1-(5-bromo-2-pyridinyl)-N-[(5-methoxy-1-methylpyrazol-3-yl)methyl]methanamine
CID 114255534
1-(2,4-dimethoxyphenyl)-N-[(5-methyl-2-pyridinyl)methyl]methanamine
CID 80708230
2-N-[(4-bromo-2-methoxyphenyl)methyl]-3-methylbutane-1,2-diamine
CID 106345370

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-methoxyphenyl)-N-[(1-methylimidazol-4-yl)methyl]methanamine?
The IUPAC name of 1-(4-bromo-2-methoxyphenyl)-N-[(1-methylimidazol-4-yl)methyl]methanamine (CID 167793257) is 1-(4-bromo-2-methoxyphenyl)-N-[(1-methylimidazol-4-yl)methyl]methanamine.
What is the SMILES notation for 1-(4-bromo-2-methoxyphenyl)-N-[(1-methylimidazol-4-yl)methyl]methanamine?
The canonical SMILES for 1-(4-bromo-2-methoxyphenyl)-N-[(1-methylimidazol-4-yl)methyl]methanamine is COc1cc(Br)ccc1CNCc1cn(C)cn1.
What is the InChIKey of 1-(4-bromo-2-methoxyphenyl)-N-[(1-methylimidazol-4-yl)methyl]methanamine?
The InChIKey is LSXVQDPNNQMYOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3O/c1-17-8-12(16-9-17)7-15-6-10-3-4-11(14)5-13(10)18-2/h3-5,8-9,15H,6-7H2,1-2H3.
What are the key properties of 1-(4-bromo-2-methoxyphenyl)-N-[(1-methylimidazol-4-yl)methyl]methanamine?
1-(4-bromo-2-methoxyphenyl)-N-[(1-methylimidazol-4-yl)methyl]methanamine has a molecular weight of 310.20 g/mol, XLogP of 2.48, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-methoxyphenyl)-N-[(1-methylimidazol-4-yl)methyl]methanamine is sourced from PubChem (CID 167793257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).