3-[N-[(2,6-dichlorophenyl)methyl]anilino]propanoic acid

C16H15Cl2NO2 — CID 60839248

IUPAC3-[N-[(2,6-dichlorophenyl)methyl]anilino]propanoic acid
SMILESO=C(O)CCN(Cc1c(Cl)cccc1Cl)c1ccccc1
InChIInChI=1S/C16H15Cl2NO2/c17-14-7-4-8-15(18)13(14)11-19(10-9-16(20)21)12-5-2-1-3-6-12/h1-8H,9-11H2,(H,20,21)
InChIKeyOKIWMNBWJBNEPW-UHFFFAOYSA-N
MW324.21 g/mol
LogP4.47
Rot. Bonds6

About 3-[N-[(2,6-dichlorophenyl)methyl]anilino]propanoic acid

3-[N-[(2,6-dichlorophenyl)methyl]anilino]propanoic acid (PubChem CID 60839248) has the molecular formula C16H15Cl2NO2 and a molecular weight of 324.21 g/mol. Its IUPAC name is 3-[N-[(2,6-dichlorophenyl)methyl]anilino]propanoic acid.

Molecular Properties

Compound Name3-[N-[(2,6-dichlorophenyl)methyl]anilino]propanoic acid
PubChem CID60839248
Molecular FormulaC16H15Cl2NO2
Molecular Weight324.21 g/mol
Exact Mass323.05
IUPAC Name3-[N-[(2,6-dichlorophenyl)methyl]anilino]propanoic acid
SMILESO=C(O)CCN(Cc1c(Cl)cccc1Cl)c1ccccc1
InChIInChI=1S/C16H15Cl2NO2/c17-14-7-4-8-15(18)13(14)11-19(10-9-16(20)21)12-5-2-1-3-6-12/h1-8H,9-11H2,(H,20,21)
InChIKeyOKIWMNBWJBNEPW-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

2-[N-[(2-chloro-6-hydroxyphenyl)methyl]anilino]acetic acid
CID 114322179
3-[N-[(2,4-dichlorophenyl)methyl]anilino]propanoic acid
CID 60839245
2-[N-[(2-chloro-6-fluorophenyl)methyl]anilino]acetic acid
CID 39402744
3-[(2-chloro-6-hydroxyphenyl)methyl-methylamino]propanoic acid
CID 114322202
3-[N-(3-aminopropyl)anilino]propanoic acid
CID 63654243
3-[N-[3-(dimethylamino)propyl]anilino]propanoic acid
CID 82319994
3-[N-(cyanomethyl)anilino]propanoic acid
CID 60839584
3-(N-benzyl-4-propan-2-ylanilino)propanoic acid
CID 82317290
3-[3-chloro-N-[(3-fluorophenyl)methyl]anilino]propanoic acid
CID 95532653
N-[(2-chlorophenyl)methyl]-3-(N-ethylanilino)propanamide
CID 109021380
3-[N-(2-bromoprop-2-enyl)anilino]propanoic acid
CID 60873032
3-[N-(1,2-oxazol-4-ylmethyl)anilino]propanoic acid
CID 60873648

Frequently Asked Questions

What is the IUPAC name of 3-[N-[(2,6-dichlorophenyl)methyl]anilino]propanoic acid?
The IUPAC name of 3-[N-[(2,6-dichlorophenyl)methyl]anilino]propanoic acid (CID 60839248) is 3-[N-[(2,6-dichlorophenyl)methyl]anilino]propanoic acid.
What is the SMILES notation for 3-[N-[(2,6-dichlorophenyl)methyl]anilino]propanoic acid?
The canonical SMILES for 3-[N-[(2,6-dichlorophenyl)methyl]anilino]propanoic acid is O=C(O)CCN(Cc1c(Cl)cccc1Cl)c1ccccc1.
What is the InChIKey of 3-[N-[(2,6-dichlorophenyl)methyl]anilino]propanoic acid?
The InChIKey is OKIWMNBWJBNEPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15Cl2NO2/c17-14-7-4-8-15(18)13(14)11-19(10-9-16(20)21)12-5-2-1-3-6-12/h1-8H,9-11H2,(H,20,21).
What are the key properties of 3-[N-[(2,6-dichlorophenyl)methyl]anilino]propanoic acid?
3-[N-[(2,6-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-[(2,6-dichlorophenyl)methyl]anilino]propanoic acid is sourced from PubChem (CID 60839248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).