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

C16H16BrNO2 — CID 115221859

IUPAC4-[[(5-bromo-2-methylphenyl)methylamino]methyl]benzoic acid
SMILESCc1ccc(Br)cc1CNCc1ccc(C(=O)O)cc1
InChIInChI=1S/C16H16BrNO2/c1-11-2-7-15(17)8-14(11)10-18-9-12-3-5-13(6-4-12)16(19)20/h2-8,18H,9-10H2,1H3,(H,19,20)
InChIKeyMFKAOROCOJHWOP-UHFFFAOYSA-N
MW334.21 g/mol
LogP3.75
Rot. Bonds5

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

4-[[(5-bromo-2-methylphenyl)methylamino]methyl]benzoic acid (PubChem CID 115221859) 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 CID115221859
Molecular FormulaC16H16BrNO2
Molecular Weight334.21 g/mol
Exact Mass333.04
IUPAC Name4-[[(5-bromo-2-methylphenyl)methylamino]methyl]benzoic acid
SMILESCc1ccc(Br)cc1CNCc1ccc(C(=O)O)cc1
InChIInChI=1S/C16H16BrNO2/c1-11-2-7-15(17)8-14(11)10-18-9-12-3-5-13(6-4-12)16(19)20/h2-8,18H,9-10H2,1H3,(H,19,20)
InChIKeyMFKAOROCOJHWOP-UHFFFAOYSA-N
XLogP3.75
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.21
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-[[(2-methylphenyl)methylamino]methyl]benzoic acid
CID 3471032
4-[[(2-methylphenyl)methylamino]methyl]benzoic acid;hydrochloride
CID 6459710
1-(4-bromophenyl)-N-[(2,5-dimethylphenyl)methyl]methanamine
CID 54957738
3-amino-4-[(5-bromo-2-methylphenyl)methylamino]benzoic acid
CID 115127622
3-amino-4-[(5-bromo-2-methylphenyl)methylamino]butanoic acid
CID 115241707
4-[[(2-bromo-4,5-diethoxyphenyl)methylamino]methyl]benzoic acid
CID 66533958
4-[[(4-ethylphenyl)methylamino]methyl]benzoic acid;hydrochloride
CID 2988484
N-[(5-bromo-2-methylphenyl)methyl]propan-1-amine
CID 65307998
3-bromo-4-[[(4-hydroxyphenyl)methylamino]methyl]benzoic acid
CID 103268484
5-[(5-bromo-2-methylphenyl)methylamino]-4-hydroxypentanoic acid
CID 115122702
N-[(5-bromo-2-methylphenyl)methyl]-2-chloroacetamide
CID 115162022
4-[[[4-(aminomethyl)phenyl]methylamino]methyl]benzoic acid
CID 168845586

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 115221859) 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 Cc1ccc(Br)cc1CNCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[(5-bromo-2-methylphenyl)methylamino]methyl]benzoic acid?
The InChIKey is MFKAOROCOJHWOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNO2/c1-11-2-7-15(17)8-14(11)10-18-9-12-3-5-13(6-4-12)16(19)20/h2-8,18H,9-10H2,1H3,(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 3.75, 5 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 115221859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).