2-[4-[(3,5-dimethylanilino)methyl]phenyl]propanoic acid

C18H21NO2 — CID 103235711

IUPAC2-[4-[(3,5-dimethylanilino)methyl]phenyl]propanoic acid
SMILESCc1cc(C)cc(NCc2ccc(C(C)C(=O)O)cc2)c1
InChIInChI=1S/C18H21NO2/c1-12-8-13(2)10-17(9-12)19-11-15-4-6-16(7-5-15)14(3)18(20)21/h4-10,14,19H,11H2,1-3H3,(H,20,21)
InChIKeyYJIXVKUYFQWJAF-UHFFFAOYSA-N
MW283.37 g/mol
LogP4.10
Rot. Bonds5

About 2-[4-[(3,5-dimethylanilino)methyl]phenyl]propanoic acid

2-[4-[(3,5-dimethylanilino)methyl]phenyl]propanoic acid (PubChem CID 103235711) has the molecular formula C18H21NO2 and a molecular weight of 283.37 g/mol. Its IUPAC name is 2-[4-[(3,5-dimethylanilino)methyl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-[4-[(3,5-dimethylanilino)methyl]phenyl]propanoic acid
PubChem CID103235711
Molecular FormulaC18H21NO2
Molecular Weight283.37 g/mol
Exact Mass283.16
IUPAC Name2-[4-[(3,5-dimethylanilino)methyl]phenyl]propanoic acid
SMILESCc1cc(C)cc(NCc2ccc(C(C)C(=O)O)cc2)c1
InChIInChI=1S/C18H21NO2/c1-12-8-13(2)10-17(9-12)19-11-15-4-6-16(7-5-15)14(3)18(20)21/h4-10,14,19H,11H2,1-3H3,(H,20,21)
InChIKeyYJIXVKUYFQWJAF-UHFFFAOYSA-N
XLogP4.10
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[4-[(4-methylanilino)methyl]phenyl]propanoic acid
CID 103234862
2-[4-[(4-bromoanilino)methyl]phenyl]propanoic acid
CID 103234443
2-[4-[(3-fluoro-4-methylanilino)methyl]phenyl]propanoic acid
CID 103235860
2-[4-[(4-fluoroanilino)methyl]phenyl]propanoic acid
CID 103234523
2-[4-[(4-methylsulfanylanilino)methyl]phenyl]propanoic acid
CID 103232548
N-[[4-(difluoromethyl)phenyl]methyl]-3,5-dimethylaniline
CID 115523457
5-methyl-3-N-[(4-propan-2-ylphenyl)methyl]benzene-1,3-diamine
CID 112647602
2-[4-[(2-bromoanilino)methyl]phenyl]propanoic acid
CID 103234406
2-[4-[[(4-bromophenyl)methylamino]methyl]phenyl]propanoic acid
CID 103234963
2-[4-[[(2,3-dihydroxy-2-methylpropyl)amino]methyl]phenyl]propanoic acid
CID 103256025
2-[4-[[(4-fluorophenyl)methylamino]methyl]phenyl]propanoic acid
CID 103234637
2-[4-(1-carboxyethyl)phenyl]propanoic acid
CID 601009

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3,5-dimethylanilino)methyl]phenyl]propanoic acid?
The IUPAC name of 2-[4-[(3,5-dimethylanilino)methyl]phenyl]propanoic acid (CID 103235711) is 2-[4-[(3,5-dimethylanilino)methyl]phenyl]propanoic acid.
What is the SMILES notation for 2-[4-[(3,5-dimethylanilino)methyl]phenyl]propanoic acid?
The canonical SMILES for 2-[4-[(3,5-dimethylanilino)methyl]phenyl]propanoic acid is Cc1cc(C)cc(NCc2ccc(C(C)C(=O)O)cc2)c1.
What is the InChIKey of 2-[4-[(3,5-dimethylanilino)methyl]phenyl]propanoic acid?
The InChIKey is YJIXVKUYFQWJAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO2/c1-12-8-13(2)10-17(9-12)19-11-15-4-6-16(7-5-15)14(3)18(20)21/h4-10,14,19H,11H2,1-3H3,(H,20,21).
What are the key properties of 2-[4-[(3,5-dimethylanilino)methyl]phenyl]propanoic acid?
2-[4-[(3,5-dimethylanilino)methyl]phenyl]propanoic acid has a molecular weight of 283.37 g/mol, XLogP of 4.10, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3,5-dimethylanilino)methyl]phenyl]propanoic acid is sourced from PubChem (CID 103235711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).