4-[(4-methoxy-N-methylanilino)methyl]-3-methylbenzoic acid

C17H19NO3 — CID 114485460

IUPAC4-[(4-methoxy-N-methylanilino)methyl]-3-methylbenzoic acid
SMILESCOc1ccc(N(C)Cc2ccc(C(=O)O)cc2C)cc1
InChIInChI=1S/C17H19NO3/c1-12-10-13(17(19)20)4-5-14(12)11-18(2)15-6-8-16(21-3)9-7-15/h4-10H,11H2,1-3H3,(H,19,20)
InChIKeyNJRPZRABPZUOTQ-UHFFFAOYSA-N
MW285.34 g/mol
LogP3.34
Rot. Bonds5

About 4-[(4-methoxy-N-methylanilino)methyl]-3-methylbenzoic acid

4-[(4-methoxy-N-methylanilino)methyl]-3-methylbenzoic acid (PubChem CID 114485460) has the molecular formula C17H19NO3 and a molecular weight of 285.34 g/mol. Its IUPAC name is 4-[(4-methoxy-N-methylanilino)methyl]-3-methylbenzoic acid.

Molecular Properties

Compound Name4-[(4-methoxy-N-methylanilino)methyl]-3-methylbenzoic acid
PubChem CID114485460
Molecular FormulaC17H19NO3
Molecular Weight285.34 g/mol
Exact Mass285.14
IUPAC Name4-[(4-methoxy-N-methylanilino)methyl]-3-methylbenzoic acid
SMILESCOc1ccc(N(C)Cc2ccc(C(=O)O)cc2C)cc1
InChIInChI=1S/C17H19NO3/c1-12-10-13(17(19)20)4-5-14(12)11-18(2)15-6-8-16(21-3)9-7-15/h4-10H,11H2,1-3H3,(H,19,20)
InChIKeyNJRPZRABPZUOTQ-UHFFFAOYSA-N
XLogP3.34
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

4-[(4-methoxyphenyl)methyl-methylamino]benzoic acid
CID 39369991
4-[(N,3-dimethylanilino)methyl]-3-methylbenzoic acid
CID 114485450
4-[(4-methoxy-N-methylanilino)methyl]-3-methylbenzonitrile
CID 114481139
4-[(3-fluoro-N-methylanilino)methyl]-3-methylbenzoic acid
CID 114485468
4-methoxy-3-[(N-methylanilino)methyl]benzoic acid
CID 62016912
5-methoxy-2-[(4-methoxy-N-methylanilino)methyl]phenol
CID 82978581
4-methoxy-2-[(4-methoxy-N-methylanilino)methyl]phenol
CID 82978580
3-[(4-methoxy-N-methylanilino)methyl]pyridine-2-carboxylic acid
CID 63073137
4-[(4-methoxyphenyl)sulfonyl-methylamino]-3-methylbenzoic acid
CID 100552827
3-chloro-4-[(4-methoxy-N-methylanilino)methyl]benzenecarbothioamide
CID 102666205
3-methyl-4-[[methyl-[(4-methylphenyl)methyl]amino]methyl]benzoic acid
CID 114485374
3-[(N,2-dimethylanilino)methyl]-4-methoxybenzoic acid
CID 62018600

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methoxy-N-methylanilino)methyl]-3-methylbenzoic acid?
The IUPAC name of 4-[(4-methoxy-N-methylanilino)methyl]-3-methylbenzoic acid (CID 114485460) is 4-[(4-methoxy-N-methylanilino)methyl]-3-methylbenzoic acid.
What is the SMILES notation for 4-[(4-methoxy-N-methylanilino)methyl]-3-methylbenzoic acid?
The canonical SMILES for 4-[(4-methoxy-N-methylanilino)methyl]-3-methylbenzoic acid is COc1ccc(N(C)Cc2ccc(C(=O)O)cc2C)cc1.
What is the InChIKey of 4-[(4-methoxy-N-methylanilino)methyl]-3-methylbenzoic acid?
The InChIKey is NJRPZRABPZUOTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO3/c1-12-10-13(17(19)20)4-5-14(12)11-18(2)15-6-8-16(21-3)9-7-15/h4-10H,11H2,1-3H3,(H,19,20).
What are the key properties of 4-[(4-methoxy-N-methylanilino)methyl]-3-methylbenzoic acid?
4-[(4-methoxy-N-methylanilino)methyl]-3-methylbenzoic acid has a molecular weight of 285.34 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methoxy-N-methylanilino)methyl]-3-methylbenzoic acid is sourced from PubChem (CID 114485460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).