3-bromo-4-[(4-ethylphenyl)methylamino]benzoic acid

C16H16BrNO2 — CID 106900797

IUPAC3-bromo-4-[(4-ethylphenyl)methylamino]benzoic acid
SMILESCCc1ccc(CNc2ccc(C(=O)O)cc2Br)cc1
InChIInChI=1S/C16H16BrNO2/c1-2-11-3-5-12(6-4-11)10-18-15-8-7-13(16(19)20)9-14(15)17/h3-9,18H,2,10H2,1H3,(H,19,20)
InChIKeyGEGPINJRRATTPZ-UHFFFAOYSA-N
MW334.21 g/mol
LogP4.32
Rot. Bonds5

About 3-bromo-4-[(4-ethylphenyl)methylamino]benzoic acid

3-bromo-4-[(4-ethylphenyl)methylamino]benzoic acid (PubChem CID 106900797) has the molecular formula C16H16BrNO2 and a molecular weight of 334.21 g/mol. Its IUPAC name is 3-bromo-4-[(4-ethylphenyl)methylamino]benzoic acid.

Molecular Properties

Compound Name3-bromo-4-[(4-ethylphenyl)methylamino]benzoic acid
PubChem CID106900797
Molecular FormulaC16H16BrNO2
Molecular Weight334.21 g/mol
Exact Mass333.04
IUPAC Name3-bromo-4-[(4-ethylphenyl)methylamino]benzoic acid
SMILESCCc1ccc(CNc2ccc(C(=O)O)cc2Br)cc1
InChIInChI=1S/C16H16BrNO2/c1-2-11-3-5-12(6-4-11)10-18-15-8-7-13(16(19)20)9-14(15)17/h3-9,18H,2,10H2,1H3,(H,19,20)
InChIKeyGEGPINJRRATTPZ-UHFFFAOYSA-N
XLogP4.32
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 ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-bromo-4-[(3-bromophenyl)methylamino]benzoic acid
CID 82800352
3-bromo-4-(2,2-dimethylbutylamino)benzoic acid
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4-[(4-carboxyphenyl)methylamino]-3-methylbenzoic acid
CID 65348016
4-[(4-bromo-3-methylphenyl)methylamino]-3-methylbenzoic acid
CID 66472608
3-bromo-4-[(2-methylphenyl)methylamino]benzoic acid
CID 82801807
3-[(2-bromo-4-methylanilino)methyl]benzoic acid
CID 103231664
2-bromo-N-[(4-ethylphenyl)methyl]-4-nitroaniline
CID 43742237
3-bromo-4-(3-methylbut-2-enylamino)benzoic acid
CID 106197899
3-bromo-4-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]benzoic acid
CID 106304223
4-[(4-bromo-3-fluorophenyl)methylamino]-3-methylbenzoic acid
CID 81436392
3-bromo-4-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]benzoic acid
CID 82801431
4-[[(4-ethylphenyl)methylamino]methyl]benzoic acid;hydrochloride
CID 2988484

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[(4-ethylphenyl)methylamino]benzoic acid?
The IUPAC name of 3-bromo-4-[(4-ethylphenyl)methylamino]benzoic acid (CID 106900797) is 3-bromo-4-[(4-ethylphenyl)methylamino]benzoic acid.
What is the SMILES notation for 3-bromo-4-[(4-ethylphenyl)methylamino]benzoic acid?
The canonical SMILES for 3-bromo-4-[(4-ethylphenyl)methylamino]benzoic acid is CCc1ccc(CNc2ccc(C(=O)O)cc2Br)cc1.
What is the InChIKey of 3-bromo-4-[(4-ethylphenyl)methylamino]benzoic acid?
The InChIKey is GEGPINJRRATTPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNO2/c1-2-11-3-5-12(6-4-11)10-18-15-8-7-13(16(19)20)9-14(15)17/h3-9,18H,2,10H2,1H3,(H,19,20).
What are the key properties of 3-bromo-4-[(4-ethylphenyl)methylamino]benzoic acid?
3-bromo-4-[(4-ethylphenyl)methylamino]benzoic acid has a molecular weight of 334.21 g/mol, XLogP of 4.32, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[(4-ethylphenyl)methylamino]benzoic acid is sourced from PubChem (CID 106900797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).