4-bromo-2-(2-phenylpropylamino)benzoic acid

C16H16BrNO2 — CID 114907492

IUPAC4-bromo-2-(2-phenylpropylamino)benzoic acid
SMILESCC(CNc1cc(Br)ccc1C(=O)O)c1ccccc1
InChIInChI=1S/C16H16BrNO2/c1-11(12-5-3-2-4-6-12)10-18-15-9-13(17)7-8-14(15)16(19)20/h2-9,11,18H,10H2,1H3,(H,19,20)
InChIKeyHLZDMBCLLNWTGS-UHFFFAOYSA-N
MW334.21 g/mol
LogP4.36
Rot. Bonds5

About 4-bromo-2-(2-phenylpropylamino)benzoic acid

4-bromo-2-(2-phenylpropylamino)benzoic acid (PubChem CID 114907492) has the molecular formula C16H16BrNO2 and a molecular weight of 334.21 g/mol. Its IUPAC name is 4-bromo-2-(2-phenylpropylamino)benzoic acid.

Molecular Properties

Compound Name4-bromo-2-(2-phenylpropylamino)benzoic acid
PubChem CID114907492
Molecular FormulaC16H16BrNO2
Molecular Weight334.21 g/mol
Exact Mass333.04
IUPAC Name4-bromo-2-(2-phenylpropylamino)benzoic acid
SMILESCC(CNc1cc(Br)ccc1C(=O)O)c1ccccc1
InChIInChI=1S/C16H16BrNO2/c1-11(12-5-3-2-4-6-12)10-18-15-9-13(17)7-8-14(15)16(19)20/h2-9,11,18H,10H2,1H3,(H,19,20)
InChIKeyHLZDMBCLLNWTGS-UHFFFAOYSA-N
XLogP4.36
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 ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2-aminopropylamino)-4-bromobenzoic acid
CID 70654767
5-bromo-N-(2-phenylpropyl)-2-(trifluoromethyl)aniline
CID 107286537
5-amino-2-(2-phenylpropylamino)benzoic acid
CID 104592149
4-bromo-2-fluoro-N-[(2R)-2-phenylpropyl]benzamide
CID 9089971
4-bromo-2-(3-methylpentan-2-ylamino)benzoic acid
CID 114907304
4-bromo-2-(7-methyloctylamino)benzoic acid
CID 107818202
4-bromo-2-(methylamino)benzoic acid
CID 13384102
4-bromo-2-(3-methylbut-2-enylamino)benzoic acid
CID 56648168
4-bromo-2-(3-methylsulfinylpropylamino)benzoic acid
CID 114907525
4-fluoro-3-(2-phenylpropylamino)benzoic acid
CID 43728030
4-bromo-2-(2-carboxyanilino)benzoic acid
CID 13257846
4-bromo-2-(2,2,2-trifluoroethylamino)benzoic acid
CID 114907208

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(2-phenylpropylamino)benzoic acid?
The IUPAC name of 4-bromo-2-(2-phenylpropylamino)benzoic acid (CID 114907492) is 4-bromo-2-(2-phenylpropylamino)benzoic acid.
What is the SMILES notation for 4-bromo-2-(2-phenylpropylamino)benzoic acid?
The canonical SMILES for 4-bromo-2-(2-phenylpropylamino)benzoic acid is CC(CNc1cc(Br)ccc1C(=O)O)c1ccccc1.
What is the InChIKey of 4-bromo-2-(2-phenylpropylamino)benzoic acid?
The InChIKey is HLZDMBCLLNWTGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNO2/c1-11(12-5-3-2-4-6-12)10-18-15-9-13(17)7-8-14(15)16(19)20/h2-9,11,18H,10H2,1H3,(H,19,20).
What are the key properties of 4-bromo-2-(2-phenylpropylamino)benzoic acid?
4-bromo-2-(2-phenylpropylamino)benzoic acid has a molecular weight of 334.21 g/mol, XLogP of 4.36, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(2-phenylpropylamino)benzoic acid is sourced from PubChem (CID 114907492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).