2-[4-[[(4-bromophenyl)methylamino]methyl]phenyl]propanoic acid

C17H18BrNO2 — CID 103234963

IUPAC2-[4-[[(4-bromophenyl)methylamino]methyl]phenyl]propanoic acid
SMILESCC(C(=O)O)c1ccc(CNCc2ccc(Br)cc2)cc1
InChIInChI=1S/C17H18BrNO2/c1-12(17(20)21)15-6-2-13(3-7-15)10-19-11-14-4-8-16(18)9-5-14/h2-9,12,19H,10-11H2,1H3,(H,20,21)
InChIKeyWLYQGKJPHUFTNV-UHFFFAOYSA-N
MW348.24 g/mol
LogP3.93
Rot. Bonds6

About 2-[4-[[(4-bromophenyl)methylamino]methyl]phenyl]propanoic acid

2-[4-[[(4-bromophenyl)methylamino]methyl]phenyl]propanoic acid (PubChem CID 103234963) has the molecular formula C17H18BrNO2 and a molecular weight of 348.24 g/mol. Its IUPAC name is 2-[4-[[(4-bromophenyl)methylamino]methyl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-[4-[[(4-bromophenyl)methylamino]methyl]phenyl]propanoic acid
PubChem CID103234963
Molecular FormulaC17H18BrNO2
Molecular Weight348.24 g/mol
Exact Mass347.05
IUPAC Name2-[4-[[(4-bromophenyl)methylamino]methyl]phenyl]propanoic acid
SMILESCC(C(=O)O)c1ccc(CNCc2ccc(Br)cc2)cc1
InChIInChI=1S/C17H18BrNO2/c1-12(17(20)21)15-6-2-13(3-7-15)10-19-11-14-4-8-16(18)9-5-14/h2-9,12,19H,10-11H2,1H3,(H,20,21)
InChIKeyWLYQGKJPHUFTNV-UHFFFAOYSA-N
XLogP3.93
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.24
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[4-[(4-bromoanilino)methyl]phenyl]propanoic acid
CID 103234443
2-[4-[[(4-fluorophenyl)methylamino]methyl]phenyl]propanoic acid
CID 103234637
2-[4-[(4-bromophenyl)methoxymethyl]phenyl]propanoic acid
CID 105345020
2-[4-[(prop-2-ynylamino)methyl]phenyl]propanoic acid
CID 103230587
2-[4-[(2-ethylbutylamino)methyl]phenyl]propanoic acid
CID 103267076
2-[4-[(3-hydroxypropylamino)methyl]phenyl]propanoic acid
CID 103238223
2-[4-[(3,3,3-trifluoropropylamino)methyl]phenyl]propanoic acid
CID 103250367
2-[4-[[(3,3-difluoro-2-hydroxypropyl)amino]methyl]phenyl]propanoic acid
CID 114093868
2-[4-[[(5-chlorothiophen-2-yl)methylamino]methyl]phenyl]propanoic acid
CID 103254652
2-[4-[(pent-3-ynylamino)methyl]phenyl]propanoic acid
CID 103266589
2-[4-[[(2,3-dihydroxy-2-methylpropyl)amino]methyl]phenyl]propanoic acid
CID 103256025
2-[4-[(2-carbamoyloxyethylamino)methyl]phenyl]propanoic acid
CID 103262203

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(4-bromophenyl)methylamino]methyl]phenyl]propanoic acid?
The IUPAC name of 2-[4-[[(4-bromophenyl)methylamino]methyl]phenyl]propanoic acid (CID 103234963) is 2-[4-[[(4-bromophenyl)methylamino]methyl]phenyl]propanoic acid.
What is the SMILES notation for 2-[4-[[(4-bromophenyl)methylamino]methyl]phenyl]propanoic acid?
The canonical SMILES for 2-[4-[[(4-bromophenyl)methylamino]methyl]phenyl]propanoic acid is CC(C(=O)O)c1ccc(CNCc2ccc(Br)cc2)cc1.
What is the InChIKey of 2-[4-[[(4-bromophenyl)methylamino]methyl]phenyl]propanoic acid?
The InChIKey is WLYQGKJPHUFTNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrNO2/c1-12(17(20)21)15-6-2-13(3-7-15)10-19-11-14-4-8-16(18)9-5-14/h2-9,12,19H,10-11H2,1H3,(H,20,21).
What are the key properties of 2-[4-[[(4-bromophenyl)methylamino]methyl]phenyl]propanoic acid?
2-[4-[[(4-bromophenyl)methylamino]methyl]phenyl]propanoic acid has a molecular weight of 348.24 g/mol, XLogP of 3.93, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(4-bromophenyl)methylamino]methyl]phenyl]propanoic acid is sourced from PubChem (CID 103234963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).