2-[N-[(2,5-dimethylphenyl)methyl]-4-methylanilino]acetic acid

C18H21NO2 — CID 61482196

IUPAC2-[N-[(2,5-dimethylphenyl)methyl]-4-methylanilino]acetic acid
SMILESCc1ccc(N(CC(=O)O)Cc2cc(C)ccc2C)cc1
InChIInChI=1S/C18H21NO2/c1-13-5-8-17(9-6-13)19(12-18(20)21)11-16-10-14(2)4-7-15(16)3/h4-10H,11-12H2,1-3H3,(H,20,21)
InChIKeyCJZTWKYYDSKAJG-UHFFFAOYSA-N
MW283.37 g/mol
LogP3.70
Rot. Bonds5

About 2-[N-[(2,5-dimethylphenyl)methyl]-4-methylanilino]acetic acid

2-[N-[(2,5-dimethylphenyl)methyl]-4-methylanilino]acetic acid (PubChem CID 61482196) has the molecular formula C18H21NO2 and a molecular weight of 283.37 g/mol. Its IUPAC name is 2-[N-[(2,5-dimethylphenyl)methyl]-4-methylanilino]acetic acid.

Molecular Properties

Compound Name2-[N-[(2,5-dimethylphenyl)methyl]-4-methylanilino]acetic acid
PubChem CID61482196
Molecular FormulaC18H21NO2
Molecular Weight283.37 g/mol
Exact Mass283.16
IUPAC Name2-[N-[(2,5-dimethylphenyl)methyl]-4-methylanilino]acetic acid
SMILESCc1ccc(N(CC(=O)O)Cc2cc(C)ccc2C)cc1
InChIInChI=1S/C18H21NO2/c1-13-5-8-17(9-6-13)19(12-18(20)21)11-16-10-14(2)4-7-15(16)3/h4-10H,11-12H2,1-3H3,(H,20,21)
InChIKeyCJZTWKYYDSKAJG-UHFFFAOYSA-N
XLogP3.70
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

2-[N-[(2-hydroxy-5-methylphenyl)methyl]anilino]acetic acid
CID 65056920
2-(4-methyl-N-propylanilino)acetic acid
CID 19875097
2-[[2-(2,5-dimethylphenyl)acetyl]-methylamino]acetic acid
CID 62538496
2-[(2,5-dimethylphenyl)methyl-prop-2-enylamino]acetic acid
CID 79277476
2-(N-(2-hydroxy-2-methylpropyl)-4-methylanilino)acetic acid
CID 60884016
2-[N-[(5-bromo-3-pyridinyl)methyl]-4-methylanilino]acetic acid
CID 104800264
2-[N-[(5-bromothiophen-2-yl)methyl]-4-methylanilino]acetic acid
CID 60840253
2-(N-(3-amino-3-oxopropyl)-4-methylanilino)acetic acid
CID 60839570
2-[N-(2-methoxyethyl)-4-methylanilino]acetic acid
CID 60839571
2-[N-(3-aminopropyl)-4-methylanilino]acetic acid
CID 63654241
2-[4-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]anilino]acetic acid
CID 65059219
2-[4-methyl-N-(3,3,3-trifluoropropyl)anilino]acetic acid
CID 64566736

Frequently Asked Questions

What is the IUPAC name of 2-[N-[(2,5-dimethylphenyl)methyl]-4-methylanilino]acetic acid?
The IUPAC name of 2-[N-[(2,5-dimethylphenyl)methyl]-4-methylanilino]acetic acid (CID 61482196) is 2-[N-[(2,5-dimethylphenyl)methyl]-4-methylanilino]acetic acid.
What is the SMILES notation for 2-[N-[(2,5-dimethylphenyl)methyl]-4-methylanilino]acetic acid?
The canonical SMILES for 2-[N-[(2,5-dimethylphenyl)methyl]-4-methylanilino]acetic acid is Cc1ccc(N(CC(=O)O)Cc2cc(C)ccc2C)cc1.
What is the InChIKey of 2-[N-[(2,5-dimethylphenyl)methyl]-4-methylanilino]acetic acid?
The InChIKey is CJZTWKYYDSKAJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO2/c1-13-5-8-17(9-6-13)19(12-18(20)21)11-16-10-14(2)4-7-15(16)3/h4-10H,11-12H2,1-3H3,(H,20,21).
What are the key properties of 2-[N-[(2,5-dimethylphenyl)methyl]-4-methylanilino]acetic acid?
2-[N-[(2,5-dimethylphenyl)methyl]-4-methylanilino]acetic acid has a molecular weight of 283.37 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-[(2,5-dimethylphenyl)methyl]-4-methylanilino]acetic acid is sourced from PubChem (CID 61482196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).