3-[1-(4-bromophenyl)ethylamino]benzoic acid

C15H14BrNO2 — CID 43139392

IUPAC3-[1-(4-bromophenyl)ethylamino]benzoic acid
SMILESCC(Nc1cccc(C(=O)O)c1)c1ccc(Br)cc1
InChIInChI=1S/C15H14BrNO2/c1-10(11-5-7-13(16)8-6-11)17-14-4-2-3-12(9-14)15(18)19/h2-10,17H,1H3,(H,18,19)
InChIKeyRRDJLCUAFWEKDM-UHFFFAOYSA-N
MW320.19 g/mol
LogP4.32
Rot. Bonds4

About 3-[1-(4-bromophenyl)ethylamino]benzoic acid

3-[1-(4-bromophenyl)ethylamino]benzoic acid (PubChem CID 43139392) has the molecular formula C15H14BrNO2 and a molecular weight of 320.19 g/mol. Its IUPAC name is 3-[1-(4-bromophenyl)ethylamino]benzoic acid.

Molecular Properties

Compound Name3-[1-(4-bromophenyl)ethylamino]benzoic acid
PubChem CID43139392
Molecular FormulaC15H14BrNO2
Molecular Weight320.19 g/mol
Exact Mass319.02
IUPAC Name3-[1-(4-bromophenyl)ethylamino]benzoic acid
SMILESCC(Nc1cccc(C(=O)O)c1)c1ccc(Br)cc1
InChIInChI=1S/C15H14BrNO2/c1-10(11-5-7-13(16)8-6-11)17-14-4-2-3-12(9-14)15(18)19/h2-10,17H,1H3,(H,18,19)
InChIKeyRRDJLCUAFWEKDM-UHFFFAOYSA-N
XLogP4.32
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.19
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

ethyl 3-[1-(4-bromophenyl)ethylamino]benzoate
CID 43321951
3-[1-(3,4-dichlorophenyl)ethylamino]benzoic acid
CID 43321836
3-[1-(4-bromophenyl)ethylamino]phenol
CID 43206955
3-bromo-4-[1-(4-bromophenyl)ethylamino]benzoic acid
CID 82801715
3-N-[1-(4-bromophenyl)ethyl]benzene-1,3-diamine
CID 54965501
3-[1-(4-hydroxyphenyl)ethylamino]benzamide
CID 43202853
3-bromo-N-[(1S)-1-phenylethyl]aniline;hydrochloride
CID 172882994
3-(but-3-yn-2-ylamino)benzoic acid
CID 102823454
3-(1-phenylethylamino)-N-propan-2-ylbenzamide
CID 43693971
3-[1-(2,4,6-trimethylphenyl)ethylamino]benzoic acid
CID 43321862
3-acetamido-N-[1-(4-bromophenyl)ethyl]benzamide
CID 47004737
3-acetamido-N-[(1R)-1-(4-bromophenyl)ethyl]benzamide
CID 26072551

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-bromophenyl)ethylamino]benzoic acid?
The IUPAC name of 3-[1-(4-bromophenyl)ethylamino]benzoic acid (CID 43139392) is 3-[1-(4-bromophenyl)ethylamino]benzoic acid.
What is the SMILES notation for 3-[1-(4-bromophenyl)ethylamino]benzoic acid?
The canonical SMILES for 3-[1-(4-bromophenyl)ethylamino]benzoic acid is CC(Nc1cccc(C(=O)O)c1)c1ccc(Br)cc1.
What is the InChIKey of 3-[1-(4-bromophenyl)ethylamino]benzoic acid?
The InChIKey is RRDJLCUAFWEKDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrNO2/c1-10(11-5-7-13(16)8-6-11)17-14-4-2-3-12(9-14)15(18)19/h2-10,17H,1H3,(H,18,19).
What are the key properties of 3-[1-(4-bromophenyl)ethylamino]benzoic acid?
3-[1-(4-bromophenyl)ethylamino]benzoic acid has a molecular weight of 320.19 g/mol, XLogP of 4.32, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-bromophenyl)ethylamino]benzoic acid is sourced from PubChem (CID 43139392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).