N-[[3-bromo-4-[[methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]ethanamine

C16H23BrN4 — CID 102770892

IUPACN-[[3-bromo-4-[[methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]ethanamine
SMILESCCNCc1ccc(CN(C)Cc2nccn2C)c(Br)c1
InChIInChI=1S/C16H23BrN4/c1-4-18-10-13-5-6-14(15(17)9-13)11-20(2)12-16-19-7-8-21(16)3/h5-9,18H,4,10-12H2,1-3H3
InChIKeyRGWQYBQERUXVEW-UHFFFAOYSA-N
MW351.29 g/mol
LogP2.92
Rot. Bonds7

About N-[[3-bromo-4-[[methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]ethanamine

N-[[3-bromo-4-[[methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]ethanamine (PubChem CID 102770892) has the molecular formula C16H23BrN4 and a molecular weight of 351.29 g/mol. Its IUPAC name is N-[[3-bromo-4-[[methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[3-bromo-4-[[methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]ethanamine
PubChem CID102770892
Molecular FormulaC16H23BrN4
Molecular Weight351.29 g/mol
Exact Mass350.11
IUPAC NameN-[[3-bromo-4-[[methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]ethanamine
SMILESCCNCc1ccc(CN(C)Cc2nccn2C)c(Br)c1
InChIInChI=1S/C16H23BrN4/c1-4-18-10-13-5-6-14(15(17)9-13)11-20(2)12-16-19-7-8-21(16)3/h5-9,18H,4,10-12H2,1-3H3
InChIKeyRGWQYBQERUXVEW-UHFFFAOYSA-N
XLogP2.92
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.29
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[3-[[methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]furan-2-yl]methyl]ethanamine
CID 63026364
N-[[3-bromo-4-[(2-propylimidazol-1-yl)methyl]phenyl]methyl]ethanamine
CID 102772185
1-(4-bromo-2-fluorophenyl)-N-methyl-N-[(1-methylimidazol-2-yl)methyl]methanamine
CID 60695988
1-(4-bromo-3-methylphenyl)-N-[(1-methylimidazol-2-yl)methyl]methanamine
CID 66472439
4-methyl-2-[[methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenol
CID 82979591
N-ethyl-5-[[methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]pyridin-2-amine
CID 55145577
N-[[2-fluoro-4-[(1-methylimidazol-2-yl)methyl]phenyl]methyl]ethanamine
CID 79737938
2-[4-[[methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]acetohydrazide
CID 105351792
3-chloro-5-(ethylaminomethyl)-N-methyl-N-[(1-methylimidazol-2-yl)methyl]pyridin-2-amine
CID 63026181
2,6-dibromo-4-[[(1-methylimidazol-2-yl)methylamino]methyl]phenol
CID 107740789
N-[(3-bromo-4-chlorophenyl)methyl]-2-(1-methylimidazol-2-yl)ethanamine
CID 83235355
N-[[3-methyl-4-[(1-methylimidazol-2-yl)methyl]phenyl]methyl]propan-1-amine
CID 79737937

Frequently Asked Questions

What is the IUPAC name of N-[[3-bromo-4-[[methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]ethanamine?
The IUPAC name of N-[[3-bromo-4-[[methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]ethanamine (CID 102770892) is N-[[3-bromo-4-[[methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]ethanamine.
What is the SMILES notation for N-[[3-bromo-4-[[methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]ethanamine?
The canonical SMILES for N-[[3-bromo-4-[[methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]ethanamine is CCNCc1ccc(CN(C)Cc2nccn2C)c(Br)c1.
What is the InChIKey of N-[[3-bromo-4-[[methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]ethanamine?
The InChIKey is RGWQYBQERUXVEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrN4/c1-4-18-10-13-5-6-14(15(17)9-13)11-20(2)12-16-19-7-8-21(16)3/h5-9,18H,4,10-12H2,1-3H3.
What are the key properties of N-[[3-bromo-4-[[methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]ethanamine?
N-[[3-bromo-4-[[methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]ethanamine has a molecular weight of 351.29 g/mol, XLogP of 2.92, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-bromo-4-[[methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]ethanamine is sourced from PubChem (CID 102770892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).