5-bromo-2-[2-(3-methylphenyl)ethylamino]benzoic acid

C16H16BrNO2 — CID 114895477

IUPAC5-bromo-2-[2-(3-methylphenyl)ethylamino]benzoic acid
SMILESCc1cccc(CCNc2ccc(Br)cc2C(=O)O)c1
InChIInChI=1S/C16H16BrNO2/c1-11-3-2-4-12(9-11)7-8-18-15-6-5-13(17)10-14(15)16(19)20/h2-6,9-10,18H,7-8H2,1H3,(H,19,20)
InChIKeyQCSXRGKZMPIBAQ-UHFFFAOYSA-N
MW334.21 g/mol
LogP4.11
Rot. Bonds5

About 5-bromo-2-[2-(3-methylphenyl)ethylamino]benzoic acid

5-bromo-2-[2-(3-methylphenyl)ethylamino]benzoic acid (PubChem CID 114895477) has the molecular formula C16H16BrNO2 and a molecular weight of 334.21 g/mol. Its IUPAC name is 5-bromo-2-[2-(3-methylphenyl)ethylamino]benzoic acid.

Molecular Properties

Compound Name5-bromo-2-[2-(3-methylphenyl)ethylamino]benzoic acid
PubChem CID114895477
Molecular FormulaC16H16BrNO2
Molecular Weight334.21 g/mol
Exact Mass333.04
IUPAC Name5-bromo-2-[2-(3-methylphenyl)ethylamino]benzoic acid
SMILESCc1cccc(CCNc2ccc(Br)cc2C(=O)O)c1
InChIInChI=1S/C16H16BrNO2/c1-11-3-2-4-12(9-11)7-8-18-15-6-5-13(17)10-14(15)16(19)20/h2-6,9-10,18H,7-8H2,1H3,(H,19,20)
InChIKeyQCSXRGKZMPIBAQ-UHFFFAOYSA-N
XLogP4.11
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 ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-bromo-4-[2-(3-methylphenyl)ethylamino]benzoic acid
CID 82801091
4-bromo-2-[(3-methylphenyl)methylamino]benzoic acid
CID 114907249
4-bromo-2-[2-(3-fluorophenyl)ethylamino]benzoic acid
CID 114907242
5-bromo-2-(2-fluoroethylamino)benzoic acid
CID 130504978
5-bromo-2-(ethylamino)benzoic acid
CID 12925315
2-[2-(4-fluorophenyl)ethylamino]-5-methylbenzoic acid
CID 63528850
5-methyl-2-(2-pyridin-4-ylethylamino)benzoic acid
CID 62515343
2-[2-(3-fluorophenyl)ethylamino]-4-methylbenzoic acid
CID 63511362
5-bromo-2-[2-(3-methoxyphenyl)ethylamino]benzenecarbothioamide
CID 107854640
5-bromo-2-(2-propan-2-yloxyethylamino)benzoic acid
CID 114895973
2-amino-3-[2-(3-methylphenyl)ethylamino]benzamide
CID 115545852
5-bromo-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]benzoic acid
CID 114895918

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[2-(3-methylphenyl)ethylamino]benzoic acid?
The IUPAC name of 5-bromo-2-[2-(3-methylphenyl)ethylamino]benzoic acid (CID 114895477) is 5-bromo-2-[2-(3-methylphenyl)ethylamino]benzoic acid.
What is the SMILES notation for 5-bromo-2-[2-(3-methylphenyl)ethylamino]benzoic acid?
The canonical SMILES for 5-bromo-2-[2-(3-methylphenyl)ethylamino]benzoic acid is Cc1cccc(CCNc2ccc(Br)cc2C(=O)O)c1.
What is the InChIKey of 5-bromo-2-[2-(3-methylphenyl)ethylamino]benzoic acid?
The InChIKey is QCSXRGKZMPIBAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNO2/c1-11-3-2-4-12(9-11)7-8-18-15-6-5-13(17)10-14(15)16(19)20/h2-6,9-10,18H,7-8H2,1H3,(H,19,20).
What are the key properties of 5-bromo-2-[2-(3-methylphenyl)ethylamino]benzoic acid?
5-bromo-2-[2-(3-methylphenyl)ethylamino]benzoic acid has a molecular weight of 334.21 g/mol, XLogP of 4.11, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[2-(3-methylphenyl)ethylamino]benzoic acid is sourced from PubChem (CID 114895477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).