3-[4-[(3-bromophenyl)methylamino]phenyl]propanoic acid

C16H16BrNO2 — CID 24825492

IUPAC3-[4-[(3-bromophenyl)methylamino]phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(NCc2cccc(Br)c2)cc1
InChIInChI=1S/C16H16BrNO2/c17-14-3-1-2-13(10-14)11-18-15-7-4-12(5-8-15)6-9-16(19)20/h1-5,7-8,10,18H,6,9,11H2,(H,19,20)
InChIKeyDYTMZTWHJZNJMP-UHFFFAOYSA-N
MW334.21 g/mol
LogP4.08
Rot. Bonds6

About 3-[4-[(3-bromophenyl)methylamino]phenyl]propanoic acid

3-[4-[(3-bromophenyl)methylamino]phenyl]propanoic acid (PubChem CID 24825492) has the molecular formula C16H16BrNO2 and a molecular weight of 334.21 g/mol. Its IUPAC name is 3-[4-[(3-bromophenyl)methylamino]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[(3-bromophenyl)methylamino]phenyl]propanoic acid
PubChem CID24825492
Molecular FormulaC16H16BrNO2
Molecular Weight334.21 g/mol
Exact Mass333.04
IUPAC Name3-[4-[(3-bromophenyl)methylamino]phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(NCc2cccc(Br)c2)cc1
InChIInChI=1S/C16H16BrNO2/c17-14-3-1-2-13(10-14)11-18-15-7-4-12(5-8-15)6-9-16(19)20/h1-5,7-8,10,18H,6,9,11H2,(H,19,20)
InChIKeyDYTMZTWHJZNJMP-UHFFFAOYSA-N
XLogP4.08
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.21
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[4-(Benzylamino)phenyl]propanoic acid
CID 23346507
3-(4-{[(4-Phenylphenyl)methyl]amino}phenyl)propanoic acid
CID 24825484
Acetic acid, 2-(p-(benzylamino)phenyl)-
CID 38320
4-(4-{[(4-Phenylphenyl)methyl]amino}phenyl)butanoic acid
CID 24825487
3-[4-({[4-(Trifluoromethyl)phenyl]methyl}amino)phenyl]propanoic acid
CID 24825494
3-(4-{[(4-Methylphenyl)methyl]amino}phenyl)propanoic acid
CID 24825496
3-(4-{[(3-Fluorophenyl)methyl]amino}phenyl)propanoic acid
CID 24825497
3-[4-[(3-Phenylphenyl)methylamino]phenyl]propanoic acid
CID 54583098
3-[4-[[3-(Trifluoromethyl)phenyl]methylamino]phenyl]propanoic acid
CID 54586984
4-[(3-Bromobenzyl)amino]benzoic acid
CID 834064
Acetic acid, 2-(p-(allylamino)phenyl)-
CID 38316
Acetic acid, 2-(p-(butylamino)phenyl)-
CID 38319

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(3-bromophenyl)methylamino]phenyl]propanoic acid?
The IUPAC name of 3-[4-[(3-bromophenyl)methylamino]phenyl]propanoic acid (CID 24825492) is 3-[4-[(3-bromophenyl)methylamino]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[(3-bromophenyl)methylamino]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[(3-bromophenyl)methylamino]phenyl]propanoic acid is O=C(O)CCc1ccc(NCc2cccc(Br)c2)cc1.
What is the InChIKey of 3-[4-[(3-bromophenyl)methylamino]phenyl]propanoic acid?
The InChIKey is DYTMZTWHJZNJMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNO2/c17-14-3-1-2-13(10-14)11-18-15-7-4-12(5-8-15)6-9-16(19)20/h1-5,7-8,10,18H,6,9,11H2,(H,19,20).
What are the key properties of 3-[4-[(3-bromophenyl)methylamino]phenyl]propanoic acid?
3-[4-[(3-bromophenyl)methylamino]phenyl]propanoic acid has a molecular weight of 334.21 g/mol, XLogP of 4.08, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(3-bromophenyl)methylamino]phenyl]propanoic acid is sourced from PubChem (CID 24825492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).