4-[methyl-[(4-methylphenyl)methyl]amino]benzoic acid

C16H17NO2 — CID 28525890

IUPAC4-[methyl-[(4-methylphenyl)methyl]amino]benzoic acid
SMILESCc1ccc(CN(C)c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C16H17NO2/c1-12-3-5-13(6-4-12)11-17(2)15-9-7-14(8-10-15)16(18)19/h3-10H,11H2,1-2H3,(H,18,19)
InChIKeyBQZWZTYQGYHOGX-UHFFFAOYSA-N
MW255.32 g/mol
LogP3.33
Rot. Bonds4

About 4-[methyl-[(4-methylphenyl)methyl]amino]benzoic acid

4-[methyl-[(4-methylphenyl)methyl]amino]benzoic acid (PubChem CID 28525890) has the molecular formula C16H17NO2 and a molecular weight of 255.32 g/mol. Its IUPAC name is 4-[methyl-[(4-methylphenyl)methyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[methyl-[(4-methylphenyl)methyl]amino]benzoic acid
PubChem CID28525890
Molecular FormulaC16H17NO2
Molecular Weight255.32 g/mol
Exact Mass255.13
IUPAC Name4-[methyl-[(4-methylphenyl)methyl]amino]benzoic acid
SMILESCc1ccc(CN(C)c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C16H17NO2/c1-12-3-5-13(6-4-12)11-17(2)15-9-7-14(8-10-15)16(18)19/h3-10H,11H2,1-2H3,(H,18,19)
InChIKeyBQZWZTYQGYHOGX-UHFFFAOYSA-N
XLogP3.33
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[methyl-[(4-methylphenyl)methyl]amino]benzoic acid?
The IUPAC name of 4-[methyl-[(4-methylphenyl)methyl]amino]benzoic acid (CID 28525890) is 4-[methyl-[(4-methylphenyl)methyl]amino]benzoic acid.
What is the SMILES notation for 4-[methyl-[(4-methylphenyl)methyl]amino]benzoic acid?
The canonical SMILES for 4-[methyl-[(4-methylphenyl)methyl]amino]benzoic acid is Cc1ccc(CN(C)c2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[methyl-[(4-methylphenyl)methyl]amino]benzoic acid?
The InChIKey is BQZWZTYQGYHOGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO2/c1-12-3-5-13(6-4-12)11-17(2)15-9-7-14(8-10-15)16(18)19/h3-10H,11H2,1-2H3,(H,18,19).
What are the key properties of 4-[methyl-[(4-methylphenyl)methyl]amino]benzoic acid?
4-[methyl-[(4-methylphenyl)methyl]amino]benzoic acid has a molecular weight of 255.32 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl-[(4-methylphenyl)methyl]amino]benzoic acid is sourced from PubChem (CID 28525890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).