3-[N-[(2,4-dichlorophenyl)methyl]anilino]propanoic acid

C16H15Cl2NO2 — CID 60839245

IUPAC3-[N-[(2,4-dichlorophenyl)methyl]anilino]propanoic acid
SMILESO=C(O)CCN(Cc1ccc(Cl)cc1Cl)c1ccccc1
InChIInChI=1S/C16H15Cl2NO2/c17-13-7-6-12(15(18)10-13)11-19(9-8-16(20)21)14-4-2-1-3-5-14/h1-7,10H,8-9,11H2,(H,20,21)
InChIKeyGBYQKKQTBZWMNS-UHFFFAOYSA-N
MW324.21 g/mol
LogP4.47
Rot. Bonds6

About 3-[N-[(2,4-dichlorophenyl)methyl]anilino]propanoic acid

3-[N-[(2,4-dichlorophenyl)methyl]anilino]propanoic acid (PubChem CID 60839245) has the molecular formula C16H15Cl2NO2 and a molecular weight of 324.21 g/mol. Its IUPAC name is 3-[N-[(2,4-dichlorophenyl)methyl]anilino]propanoic acid.

Molecular Properties

Compound Name3-[N-[(2,4-dichlorophenyl)methyl]anilino]propanoic acid
PubChem CID60839245
Molecular FormulaC16H15Cl2NO2
Molecular Weight324.21 g/mol
Exact Mass323.05
IUPAC Name3-[N-[(2,4-dichlorophenyl)methyl]anilino]propanoic acid
SMILESO=C(O)CCN(Cc1ccc(Cl)cc1Cl)c1ccccc1
InChIInChI=1S/C16H15Cl2NO2/c17-13-7-6-12(15(18)10-13)11-19(9-8-16(20)21)14-4-2-1-3-5-14/h1-7,10H,8-9,11H2,(H,20,21)
InChIKeyGBYQKKQTBZWMNS-UHFFFAOYSA-N
XLogP4.47
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.21
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[N-[(2,6-dichlorophenyl)methyl]anilino]propanoic acid
CID 60839248
2-[carboxymethyl-[(2,4-dichlorophenyl)methyl]amino]acetic acid
CID 55246702
2-[N-[(4-bromo-2-chlorophenyl)methyl]anilino]acetic acid
CID 104573758
3-[N-[(5-fluoro-2-methylphenyl)methyl]anilino]propanoic acid
CID 105372393
N-(2,4-dichlorophenyl)-3-(N-ethylanilino)propanamide
CID 109036579
3-chloro-4-[(N-ethylanilino)methyl]benzoic acid
CID 102669786
3-[3-chloro-N-[(3-fluorophenyl)methyl]anilino]propanoic acid
CID 95532653
N'-[(2-chlorophenyl)methyl]-N'-phenylethane-1,2-diamine
CID 28771174
N-bromo-N-[(2,4-dichlorophenyl)methyl]benzamide
CID 87870430
3-[N-(3-aminopropyl)anilino]propanoic acid
CID 63654243
3-[N-(carboxymethyl)-2,5-dichloroanilino]propanoic acid
CID 82317020
3-[(4-chloro-2-fluorophenyl)methyl-methylamino]propanoic acid
CID 115630959

Frequently Asked Questions

What is the IUPAC name of 3-[N-[(2,4-dichlorophenyl)methyl]anilino]propanoic acid?
The IUPAC name of 3-[N-[(2,4-dichlorophenyl)methyl]anilino]propanoic acid (CID 60839245) is 3-[N-[(2,4-dichlorophenyl)methyl]anilino]propanoic acid.
What is the SMILES notation for 3-[N-[(2,4-dichlorophenyl)methyl]anilino]propanoic acid?
The canonical SMILES for 3-[N-[(2,4-dichlorophenyl)methyl]anilino]propanoic acid is O=C(O)CCN(Cc1ccc(Cl)cc1Cl)c1ccccc1.
What is the InChIKey of 3-[N-[(2,4-dichlorophenyl)methyl]anilino]propanoic acid?
The InChIKey is GBYQKKQTBZWMNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15Cl2NO2/c17-13-7-6-12(15(18)10-13)11-19(9-8-16(20)21)14-4-2-1-3-5-14/h1-7,10H,8-9,11H2,(H,20,21).
What are the key properties of 3-[N-[(2,4-dichlorophenyl)methyl]anilino]propanoic acid?
3-[N-[(2,4-dichlorophenyl)methyl]anilino]propanoic acid has a molecular weight of 324.21 g/mol, XLogP of 4.47, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[N-[(2,4-dichlorophenyl)methyl]anilino]propanoic acid is sourced from PubChem (CID 60839245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).