1-(3-bromo-4-methylphenyl)-N-(1H-imidazol-2-ylmethyl)methanamine

C12H14BrN3 — CID 105401529

IUPAC1-(3-bromo-4-methylphenyl)-N-(1H-imidazol-2-ylmethyl)methanamine
SMILESCc1ccc(CNCc2ncc[nH]2)cc1Br
InChIInChI=1S/C12H14BrN3/c1-9-2-3-10(6-11(9)13)7-14-8-12-15-4-5-16-12/h2-6,14H,7-8H2,1H3,(H,15,16)
InChIKeyKTIWJFXNMXBKCS-UHFFFAOYSA-N
MW280.17 g/mol
LogP2.77
Rot. Bonds4

About 1-(3-bromo-4-methylphenyl)-N-(1H-imidazol-2-ylmethyl)methanamine

1-(3-bromo-4-methylphenyl)-N-(1H-imidazol-2-ylmethyl)methanamine (PubChem CID 105401529) has the molecular formula C12H14BrN3 and a molecular weight of 280.17 g/mol. Its IUPAC name is 1-(3-bromo-4-methylphenyl)-N-(1H-imidazol-2-ylmethyl)methanamine.

Molecular Properties

Compound Name1-(3-bromo-4-methylphenyl)-N-(1H-imidazol-2-ylmethyl)methanamine
PubChem CID105401529
Molecular FormulaC12H14BrN3
Molecular Weight280.17 g/mol
Exact Mass279.04
IUPAC Name1-(3-bromo-4-methylphenyl)-N-(1H-imidazol-2-ylmethyl)methanamine
SMILESCc1ccc(CNCc2ncc[nH]2)cc1Br
InChIInChI=1S/C12H14BrN3/c1-9-2-3-10(6-11(9)13)7-14-8-12-15-4-5-16-12/h2-6,14H,7-8H2,1H3,(H,15,16)
InChIKeyKTIWJFXNMXBKCS-UHFFFAOYSA-N
XLogP2.77
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.17
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(3-bromo-4-methylphenyl)methyl]-1-(4-fluorophenyl)methanamine
CID 113344499
N-[(4-bromo-3-chlorophenyl)methyl]-2-(1H-imidazol-2-yl)ethanamine
CID 114076658
N-[(3-bromo-4-methylphenyl)methyl]ethanamine
CID 81471854
3-[(1H-imidazol-2-ylmethylamino)methyl]benzenethiol
CID 145471608
1-[3,5-bis[(1H-imidazol-2-ylmethylamino)methyl]-2,4,6-trimethylphenyl]-N-(1H-imidazol-2-ylmethyl)methanamine
CID 72697709
1-(2-bromo-4-methoxyphenyl)-N-(1H-imidazol-2-ylmethyl)methanamine
CID 112748930
N-[(3-bromo-4-methylphenyl)methyl]-1-(3,4-difluorophenyl)methanamine
CID 115876137
1-(3,5-dimethoxyphenyl)-N-(1H-imidazol-2-ylmethyl)methanamine
CID 63001959
4-[[(3-bromo-4-methylphenyl)methylamino]methyl]-N,N-dimethylaniline
CID 115875937
2-bromo-N-(1H-imidazol-2-ylmethyl)-4-(methylaminomethyl)benzenesulfonamide
CID 106069259
N-[(3-bromo-4-methylphenyl)methyl]-2,2-dimethylpropan-1-amine
CID 105401425
N-(1H-imidazol-2-ylmethyl)-1-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methanamine
CID 119111095

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-methylphenyl)-N-(1H-imidazol-2-ylmethyl)methanamine?
The IUPAC name of 1-(3-bromo-4-methylphenyl)-N-(1H-imidazol-2-ylmethyl)methanamine (CID 105401529) is 1-(3-bromo-4-methylphenyl)-N-(1H-imidazol-2-ylmethyl)methanamine.
What is the SMILES notation for 1-(3-bromo-4-methylphenyl)-N-(1H-imidazol-2-ylmethyl)methanamine?
The canonical SMILES for 1-(3-bromo-4-methylphenyl)-N-(1H-imidazol-2-ylmethyl)methanamine is Cc1ccc(CNCc2ncc[nH]2)cc1Br.
What is the InChIKey of 1-(3-bromo-4-methylphenyl)-N-(1H-imidazol-2-ylmethyl)methanamine?
The InChIKey is KTIWJFXNMXBKCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3/c1-9-2-3-10(6-11(9)13)7-14-8-12-15-4-5-16-12/h2-6,14H,7-8H2,1H3,(H,15,16).
What are the key properties of 1-(3-bromo-4-methylphenyl)-N-(1H-imidazol-2-ylmethyl)methanamine?
1-(3-bromo-4-methylphenyl)-N-(1H-imidazol-2-ylmethyl)methanamine has a molecular weight of 280.17 g/mol, XLogP of 2.77, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-methylphenyl)-N-(1H-imidazol-2-ylmethyl)methanamine is sourced from PubChem (CID 105401529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).