(3R)-3-[(3-bromophenyl)methylamino]-3-(4-methylphenyl)propanoic acid

C17H18BrNO2 — CID 97342516

IUPAC(3R)-3-[(3-bromophenyl)methylamino]-3-(4-methylphenyl)propanoic acid
SMILESCc1ccc([C@@H](CC(=O)O)NCc2cccc(Br)c2)cc1
InChIInChI=1S/C17H18BrNO2/c1-12-5-7-14(8-6-12)16(10-17(20)21)19-11-13-3-2-4-15(18)9-13/h2-9,16,19H,10-11H2,1H3,(H,20,21)/t16-/m1/s1
InChIKeyISFCVEJWKNMIGR-MRXNPFEDSA-N
MW348.24 g/mol
LogP4.06
Rot. Bonds6

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

(3R)-3-[(3-bromophenyl)methylamino]-3-(4-methylphenyl)propanoic acid (PubChem CID 97342516) has the molecular formula C17H18BrNO2 and a molecular weight of 348.24 g/mol. Its IUPAC name is (3R)-3-[(3-bromophenyl)methylamino]-3-(4-methylphenyl)propanoic acid.

Molecular Properties

Compound Name(3R)-3-[(3-bromophenyl)methylamino]-3-(4-methylphenyl)propanoic acid
PubChem CID97342516
Molecular FormulaC17H18BrNO2
Molecular Weight348.24 g/mol
Exact Mass347.05
IUPAC Name(3R)-3-[(3-bromophenyl)methylamino]-3-(4-methylphenyl)propanoic acid
SMILESCc1ccc([C@@H](CC(=O)O)NCc2cccc(Br)c2)cc1
InChIInChI=1S/C17H18BrNO2/c1-12-5-7-14(8-6-12)16(10-17(20)21)19-11-13-3-2-4-15(18)9-13/h2-9,16,19H,10-11H2,1H3,(H,20,21)/t16-/m1/s1
InChIKeyISFCVEJWKNMIGR-MRXNPFEDSA-N
XLogP4.06
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 ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(1S)-N-[(3-bromophenyl)methyl]-1-(4-methylphenyl)ethanamine
CID 81349778
(3R)-3-(benzylamino)-3-phenylpropanoic acid
CID 753607
3-(benzylamino)-3-(4-fluorophenyl)propanoic acid
CID 23067143
(3S)-3-(benzylamino)-3-(4-iodophenyl)propanoic acid
CID 69226862
2-[(3-bromophenyl)methylamino]-3-methylpentanoic acid
CID 5005575
3-[(3-methylphenyl)methylamino]-3-thiophen-2-ylpropanoic acid
CID 43727634
1-(4-methylphenyl)-N-[(3-methylphenyl)methyl]propan-1-amine
CID 43080790
3-[(3-bromophenyl)methylamino]-3-hydroxy-2-methylpropanoic acid
CID 91399058
3-[(4-methylphenyl)methylamino]-3-phenylpropanamide
CID 22386201
N-methyl-3-[[[(1R)-1-(4-methylphenyl)propyl]amino]methyl]benzamide
CID 97230696
(3R)-3-acetamido-3-(4-methylphenyl)propanoic acid
CID 25323198
3-(3-bromophenyl)-3-[(2-phenylacetyl)amino]propanoic acid
CID 53416015

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(3-bromophenyl)methylamino]-3-(4-methylphenyl)propanoic acid?
The IUPAC name of (3R)-3-[(3-bromophenyl)methylamino]-3-(4-methylphenyl)propanoic acid (CID 97342516) is (3R)-3-[(3-bromophenyl)methylamino]-3-(4-methylphenyl)propanoic acid.
What is the SMILES notation for (3R)-3-[(3-bromophenyl)methylamino]-3-(4-methylphenyl)propanoic acid?
The canonical SMILES for (3R)-3-[(3-bromophenyl)methylamino]-3-(4-methylphenyl)propanoic acid is Cc1ccc([C@@H](CC(=O)O)NCc2cccc(Br)c2)cc1.
What is the InChIKey of (3R)-3-[(3-bromophenyl)methylamino]-3-(4-methylphenyl)propanoic acid?
The InChIKey is ISFCVEJWKNMIGR-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H18BrNO2/c1-12-5-7-14(8-6-12)16(10-17(20)21)19-11-13-3-2-4-15(18)9-13/h2-9,16,19H,10-11H2,1H3,(H,20,21)/t16-/m1/s1.
What are the key properties of (3R)-3-[(3-bromophenyl)methylamino]-3-(4-methylphenyl)propanoic acid?
(3R)-3-[(3-bromophenyl)methylamino]-3-(4-methylphenyl)propanoic acid has a molecular weight of 348.24 g/mol, XLogP of 4.06, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(3-bromophenyl)methylamino]-3-(4-methylphenyl)propanoic acid is sourced from PubChem (CID 97342516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).