2-[(2-bromophenyl)methyl-[(5-methyl-1H-imidazol-2-yl)methyl]amino]acetic acid

C14H16BrN3O2 — CID 166268190

IUPAC2-[(2-bromophenyl)methyl-[(5-methyl-1H-imidazol-2-yl)methyl]amino]acetic acid
SMILESCc1cnc(CN(CC(=O)O)Cc2ccccc2Br)[nH]1
InChIInChI=1S/C14H16BrN3O2/c1-10-6-16-13(17-10)8-18(9-14(19)20)7-11-4-2-3-5-12(11)15/h2-6H,7-9H2,1H3,(H,16,17)(H,19,20)
InChIKeyCQLHNCYYVQQZPR-UHFFFAOYSA-N
MW338.20 g/mol
LogP2.57
Rot. Bonds6

About 2-[(2-bromophenyl)methyl-[(5-methyl-1H-imidazol-2-yl)methyl]amino]acetic acid

2-[(2-bromophenyl)methyl-[(5-methyl-1H-imidazol-2-yl)methyl]amino]acetic acid (PubChem CID 166268190) has the molecular formula C14H16BrN3O2 and a molecular weight of 338.20 g/mol. Its IUPAC name is 2-[(2-bromophenyl)methyl-[(5-methyl-1H-imidazol-2-yl)methyl]amino]acetic acid.

Molecular Properties

Compound Name2-[(2-bromophenyl)methyl-[(5-methyl-1H-imidazol-2-yl)methyl]amino]acetic acid
PubChem CID166268190
Molecular FormulaC14H16BrN3O2
Molecular Weight338.20 g/mol
Exact Mass337.04
IUPAC Name2-[(2-bromophenyl)methyl-[(5-methyl-1H-imidazol-2-yl)methyl]amino]acetic acid
SMILESCc1cnc(CN(CC(=O)O)Cc2ccccc2Br)[nH]1
InChIInChI=1S/C14H16BrN3O2/c1-10-6-16-13(17-10)8-18(9-14(19)20)7-11-4-2-3-5-12(11)15/h2-6H,7-9H2,1H3,(H,16,17)(H,19,20)
InChIKeyCQLHNCYYVQQZPR-UHFFFAOYSA-N
XLogP2.57
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.20
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2-bromophenyl)methyl-[(2-methyl-1H-imidazol-5-yl)methyl]amino]acetic acid
CID 166268185
N-methyl-N-[(5-methyl-1H-imidazol-2-yl)methyl]-2-(2-methylphenyl)ethanamine
CID 28956274
2-[(2-ethylphenyl)methyl-propylamino]acetic acid
CID 65064687
6-[(2-bromophenyl)methyl-methylamino]pyridine-3-carboxylic acid
CID 61420530
(2S)-2-amino-6-[bis[(5-methyl-1H-imidazol-2-yl)methyl]amino]hexanoic acid
CID 91137328
4-[(2-bromophenyl)methyl-methylamino]-3-methylbut-2-enoic acid
CID 77006236
2-[[3-[[bis(carboxymethyl)amino]methyl]-2-hydroxyphenyl]methyl-(carboxymethyl)amino]acetic acid
CID 5242005
6-[[methyl-[(5-methyl-1H-imidazol-2-yl)methyl]amino]methyl]pyridine-2-carboxylic acid
CID 74233804
N-[(2-bromophenyl)methyl]-N-methylhydroxylamine
CID 82613877
2-[methyl-[(2-methyl-1H-imidazol-5-yl)methyl]amino]acetic acid
CID 82407203
3-[[2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl]-methylamino]propanoic acid
CID 60987110
2-[carboxymethyl-[(2-methylquinolin-4-yl)methyl]amino]acetic acid
CID 79234105

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromophenyl)methyl-[(5-methyl-1H-imidazol-2-yl)methyl]amino]acetic acid?
The IUPAC name of 2-[(2-bromophenyl)methyl-[(5-methyl-1H-imidazol-2-yl)methyl]amino]acetic acid (CID 166268190) is 2-[(2-bromophenyl)methyl-[(5-methyl-1H-imidazol-2-yl)methyl]amino]acetic acid.
What is the SMILES notation for 2-[(2-bromophenyl)methyl-[(5-methyl-1H-imidazol-2-yl)methyl]amino]acetic acid?
The canonical SMILES for 2-[(2-bromophenyl)methyl-[(5-methyl-1H-imidazol-2-yl)methyl]amino]acetic acid is Cc1cnc(CN(CC(=O)O)Cc2ccccc2Br)[nH]1.
What is the InChIKey of 2-[(2-bromophenyl)methyl-[(5-methyl-1H-imidazol-2-yl)methyl]amino]acetic acid?
The InChIKey is CQLHNCYYVQQZPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN3O2/c1-10-6-16-13(17-10)8-18(9-14(19)20)7-11-4-2-3-5-12(11)15/h2-6H,7-9H2,1H3,(H,16,17)(H,19,20).
What are the key properties of 2-[(2-bromophenyl)methyl-[(5-methyl-1H-imidazol-2-yl)methyl]amino]acetic acid?
2-[(2-bromophenyl)methyl-[(5-methyl-1H-imidazol-2-yl)methyl]amino]acetic acid has a molecular weight of 338.20 g/mol, XLogP of 2.57, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromophenyl)methyl-[(5-methyl-1H-imidazol-2-yl)methyl]amino]acetic acid is sourced from PubChem (CID 166268190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).