2-amino-6-[[(4-bromophenyl)methyl-methylamino]methyl]benzoic acid

C16H17BrN2O2 — CID 104824428

IUPAC2-amino-6-[[(4-bromophenyl)methyl-methylamino]methyl]benzoic acid
SMILESCN(Cc1ccc(Br)cc1)Cc1cccc(N)c1C(=O)O
InChIInChI=1S/C16H17BrN2O2/c1-19(9-11-5-7-13(17)8-6-11)10-12-3-2-4-14(18)15(12)16(20)21/h2-8H,9-10,18H2,1H3,(H,20,21)
InChIKeyJMVWSRBZCZHUGY-UHFFFAOYSA-N
MW349.23 g/mol
LogP3.36
Rot. Bonds5

About 2-amino-6-[[(4-bromophenyl)methyl-methylamino]methyl]benzoic acid

2-amino-6-[[(4-bromophenyl)methyl-methylamino]methyl]benzoic acid (PubChem CID 104824428) has the molecular formula C16H17BrN2O2 and a molecular weight of 349.23 g/mol. Its IUPAC name is 2-amino-6-[[(4-bromophenyl)methyl-methylamino]methyl]benzoic acid.

Molecular Properties

Compound Name2-amino-6-[[(4-bromophenyl)methyl-methylamino]methyl]benzoic acid
PubChem CID104824428
Molecular FormulaC16H17BrN2O2
Molecular Weight349.23 g/mol
Exact Mass348.05
IUPAC Name2-amino-6-[[(4-bromophenyl)methyl-methylamino]methyl]benzoic acid
SMILESCN(Cc1ccc(Br)cc1)Cc1cccc(N)c1C(=O)O
InChIInChI=1S/C16H17BrN2O2/c1-19(9-11-5-7-13(17)8-6-11)10-12-3-2-4-14(18)15(12)16(20)21/h2-8H,9-10,18H2,1H3,(H,20,21)
InChIKeyJMVWSRBZCZHUGY-UHFFFAOYSA-N
XLogP3.36
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.23
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-amino-6-[[(3-fluorophenyl)methyl-methylamino]methyl]benzoic acid
CID 104824281
2-amino-6-[[methyl-[(2-methylphenyl)methyl]amino]methyl]benzoic acid
CID 104824358
2-amino-6-[[methyl(thiophen-3-ylmethyl)amino]methyl]benzoic acid
CID 104824331
2-amino-6-[[methyl(pyridin-3-ylmethyl)amino]methyl]benzoic acid
CID 104824341
2-amino-6-[[methyl(thiophen-2-ylmethyl)amino]methyl]benzoic acid
CID 104824329
2-amino-6-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]benzoic acid
CID 104824459
methyl 2-amino-6-[[methyl(pyridin-4-ylmethyl)amino]methyl]benzoate
CID 104824344
1-(4-bromophenyl)-N-[(2-bromophenyl)methyl]-N-methylmethanamine
CID 60646410
2-amino-6-[[cyclopentyl(methyl)amino]methyl]benzoic acid
CID 104824298
2-amino-6-[[bis(2-amino-2-oxoethyl)amino]methyl]benzoic acid
CID 104824645
2-[[(4-bromophenyl)methyl-methylamino]methyl]-3-chloroaniline
CID 63745066
4-[[(2-aminophenyl)methyl-methylamino]methyl]benzamide
CID 43458582

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-[[(4-bromophenyl)methyl-methylamino]methyl]benzoic acid?
The IUPAC name of 2-amino-6-[[(4-bromophenyl)methyl-methylamino]methyl]benzoic acid (CID 104824428) is 2-amino-6-[[(4-bromophenyl)methyl-methylamino]methyl]benzoic acid.
What is the SMILES notation for 2-amino-6-[[(4-bromophenyl)methyl-methylamino]methyl]benzoic acid?
The canonical SMILES for 2-amino-6-[[(4-bromophenyl)methyl-methylamino]methyl]benzoic acid is CN(Cc1ccc(Br)cc1)Cc1cccc(N)c1C(=O)O.
What is the InChIKey of 2-amino-6-[[(4-bromophenyl)methyl-methylamino]methyl]benzoic acid?
The InChIKey is JMVWSRBZCZHUGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN2O2/c1-19(9-11-5-7-13(17)8-6-11)10-12-3-2-4-14(18)15(12)16(20)21/h2-8H,9-10,18H2,1H3,(H,20,21).
What are the key properties of 2-amino-6-[[(4-bromophenyl)methyl-methylamino]methyl]benzoic acid?
2-amino-6-[[(4-bromophenyl)methyl-methylamino]methyl]benzoic acid has a molecular weight of 349.23 g/mol, XLogP of 3.36, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-[[(4-bromophenyl)methyl-methylamino]methyl]benzoic acid is sourced from PubChem (CID 104824428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).