4-[(5-bromo-2-methylphenyl)-(methylamino)methyl]benzoic acid

C16H16BrNO2 — CID 116953935

IUPAC4-[(5-bromo-2-methylphenyl)-(methylamino)methyl]benzoic acid
SMILESCNC(c1ccc(C(=O)O)cc1)c1cc(Br)ccc1C
InChIInChI=1S/C16H16BrNO2/c1-10-3-8-13(17)9-14(10)15(18-2)11-4-6-12(7-5-11)16(19)20/h3-9,15,18H,1-2H3,(H,19,20)
InChIKeyIERBZQOWQJMUHX-UHFFFAOYSA-N
MW334.21 g/mol
LogP3.76
Rot. Bonds4

About 4-[(5-bromo-2-methylphenyl)-(methylamino)methyl]benzoic acid

4-[(5-bromo-2-methylphenyl)-(methylamino)methyl]benzoic acid (PubChem CID 116953935) has the molecular formula C16H16BrNO2 and a molecular weight of 334.21 g/mol. Its IUPAC name is 4-[(5-bromo-2-methylphenyl)-(methylamino)methyl]benzoic acid.

Molecular Properties

Compound Name4-[(5-bromo-2-methylphenyl)-(methylamino)methyl]benzoic acid
PubChem CID116953935
Molecular FormulaC16H16BrNO2
Molecular Weight334.21 g/mol
Exact Mass333.04
IUPAC Name4-[(5-bromo-2-methylphenyl)-(methylamino)methyl]benzoic acid
SMILESCNC(c1ccc(C(=O)O)cc1)c1cc(Br)ccc1C
InChIInChI=1S/C16H16BrNO2/c1-10-3-8-13(17)9-14(10)15(18-2)11-4-6-12(7-5-11)16(19)20/h3-9,15,18H,1-2H3,(H,19,20)
InChIKeyIERBZQOWQJMUHX-UHFFFAOYSA-N
XLogP3.76
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.21
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-bromo-2-methylphenyl)-1-(3-chloro-4-methylphenyl)-N-methylmethanamine
CID 107560807
1-(5-bromo-2-methylphenyl)-1-(3-fluoro-5-methylphenyl)-N-methylmethanamine
CID 105016620
1-(5-bromo-2-methylphenyl)-N-methyl-1-(2,3,5,6-tetramethylphenyl)methanamine
CID 65308185
4-[(5-bromothiophen-2-yl)-(methylamino)methyl]benzoic acid
CID 116953930
1-(4-bromophenyl)-1-(3-chloro-4-methylphenyl)-N-methylmethanamine
CID 63194356
[1-(5-bromo-2-methylphenyl)-2,2-dimethylpropyl]carbamic acid
CID 68628751
1-(5-bromo-2-chlorophenyl)-1-(4-tert-butylphenyl)-N-methylmethanamine
CID 43484397
methyl 2-(5-bromo-2-methylphenyl)-2-(methylamino)acetate
CID 116857044
1-(5-bromo-2-methylphenyl)-1-(2-chloro-4-fluoro-5-methylphenyl)-N-methylmethanamine
CID 81045205
1-(5-bromo-2-methylphenyl)-N-methyl-1-[2-(trifluoromethyl)phenyl]methanamine
CID 115853969
1-(4-bromo-2-fluorophenyl)-1-(3,4-dimethylphenyl)-N-methylmethanamine
CID 43480168
1-(5-bromo-2-methoxyphenyl)-1-(3-methoxy-4-methylphenyl)-N-methylmethanamine
CID 43480055

Frequently Asked Questions

What is the IUPAC name of 4-[(5-bromo-2-methylphenyl)-(methylamino)methyl]benzoic acid?
The IUPAC name of 4-[(5-bromo-2-methylphenyl)-(methylamino)methyl]benzoic acid (CID 116953935) is 4-[(5-bromo-2-methylphenyl)-(methylamino)methyl]benzoic acid.
What is the SMILES notation for 4-[(5-bromo-2-methylphenyl)-(methylamino)methyl]benzoic acid?
The canonical SMILES for 4-[(5-bromo-2-methylphenyl)-(methylamino)methyl]benzoic acid is CNC(c1ccc(C(=O)O)cc1)c1cc(Br)ccc1C.
What is the InChIKey of 4-[(5-bromo-2-methylphenyl)-(methylamino)methyl]benzoic acid?
The InChIKey is IERBZQOWQJMUHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNO2/c1-10-3-8-13(17)9-14(10)15(18-2)11-4-6-12(7-5-11)16(19)20/h3-9,15,18H,1-2H3,(H,19,20).
What are the key properties of 4-[(5-bromo-2-methylphenyl)-(methylamino)methyl]benzoic acid?
4-[(5-bromo-2-methylphenyl)-(methylamino)methyl]benzoic acid has a molecular weight of 334.21 g/mol, XLogP of 3.76, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-bromo-2-methylphenyl)-(methylamino)methyl]benzoic acid is sourced from PubChem (CID 116953935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).