3-[N-[(4-bromophenyl)methyl]-2-methylanilino]propanoic acid

C17H18BrNO2 — CID 60840611

IUPAC3-[N-[(4-bromophenyl)methyl]-2-methylanilino]propanoic acid
SMILESCc1ccccc1N(CCC(=O)O)Cc1ccc(Br)cc1
InChIInChI=1S/C17H18BrNO2/c1-13-4-2-3-5-16(13)19(11-10-17(20)21)12-14-6-8-15(18)9-7-14/h2-9H,10-12H2,1H3,(H,20,21)
InChIKeyRQCKCAZQVQGDLN-UHFFFAOYSA-N
MW348.24 g/mol
LogP4.24
Rot. Bonds6

About 3-[N-[(4-bromophenyl)methyl]-2-methylanilino]propanoic acid

3-[N-[(4-bromophenyl)methyl]-2-methylanilino]propanoic acid (PubChem CID 60840611) has the molecular formula C17H18BrNO2 and a molecular weight of 348.24 g/mol. Its IUPAC name is 3-[N-[(4-bromophenyl)methyl]-2-methylanilino]propanoic acid.

Molecular Properties

Compound Name3-[N-[(4-bromophenyl)methyl]-2-methylanilino]propanoic acid
PubChem CID60840611
Molecular FormulaC17H18BrNO2
Molecular Weight348.24 g/mol
Exact Mass347.05
IUPAC Name3-[N-[(4-bromophenyl)methyl]-2-methylanilino]propanoic acid
SMILESCc1ccccc1N(CCC(=O)O)Cc1ccc(Br)cc1
InChIInChI=1S/C17H18BrNO2/c1-13-4-2-3-5-16(13)19(11-10-17(20)21)12-14-6-8-15(18)9-7-14/h2-9H,10-12H2,1H3,(H,20,21)
InChIKeyRQCKCAZQVQGDLN-UHFFFAOYSA-N
XLogP4.24
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.24
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[N-[2-(dimethylamino)ethyl]-2-methylanilino]propanoic acid
CID 60839076
3-[2-methyl-N-(1,2-oxazol-5-ylmethyl)anilino]propanoic acid
CID 60839934
3-(2-methyl-N-[3-oxo-3-(propan-2-ylamino)propyl]anilino)propanoic acid
CID 62625910
1-(N-benzyl-2-methylanilino)propan-2-one
CID 21318921
3-[4-bromo-N-(carboxymethyl)-2-methylanilino]propanoic acid
CID 117013376
3-(N-benzyl-2-ethyl-6-methylanilino)propanoic acid
CID 82317295
3-[N-[(2-ethylpyrazol-3-yl)methyl]-2-methylanilino]propanoic acid
CID 114557914
3-[N-(cyclohexylmethyl)-2-methylanilino]propanoic acid
CID 60838743
3-(N-ethyl-2,3-dimethylanilino)propanoic acid
CID 82318760
3-[2-methyl-N-(oxolan-2-ylmethyl)anilino]propanoic acid
CID 60840608
3-[4-ethyl-N-[(2-methylphenyl)methyl]anilino]propanoic acid
CID 82317491
3-(4-bromo-2-methyl-N-prop-2-ynylanilino)propanoic acid
CID 82320279

Frequently Asked Questions

What is the IUPAC name of 3-[N-[(4-bromophenyl)methyl]-2-methylanilino]propanoic acid?
The IUPAC name of 3-[N-[(4-bromophenyl)methyl]-2-methylanilino]propanoic acid (CID 60840611) is 3-[N-[(4-bromophenyl)methyl]-2-methylanilino]propanoic acid.
What is the SMILES notation for 3-[N-[(4-bromophenyl)methyl]-2-methylanilino]propanoic acid?
The canonical SMILES for 3-[N-[(4-bromophenyl)methyl]-2-methylanilino]propanoic acid is Cc1ccccc1N(CCC(=O)O)Cc1ccc(Br)cc1.
What is the InChIKey of 3-[N-[(4-bromophenyl)methyl]-2-methylanilino]propanoic acid?
The InChIKey is RQCKCAZQVQGDLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrNO2/c1-13-4-2-3-5-16(13)19(11-10-17(20)21)12-14-6-8-15(18)9-7-14/h2-9H,10-12H2,1H3,(H,20,21).
What are the key properties of 3-[N-[(4-bromophenyl)methyl]-2-methylanilino]propanoic acid?
3-[N-[(4-bromophenyl)methyl]-2-methylanilino]propanoic acid has a molecular weight of 348.24 g/mol, XLogP of 4.24, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[N-[(4-bromophenyl)methyl]-2-methylanilino]propanoic acid is sourced from PubChem (CID 60840611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).