4-[(N,3-dimethylanilino)methyl]-3-methylbenzoic acid

C17H19NO2 — CID 114485450

IUPAC4-[(N,3-dimethylanilino)methyl]-3-methylbenzoic acid
SMILESCc1cccc(N(C)Cc2ccc(C(=O)O)cc2C)c1
InChIInChI=1S/C17H19NO2/c1-12-5-4-6-16(9-12)18(3)11-15-8-7-14(17(19)20)10-13(15)2/h4-10H,11H2,1-3H3,(H,19,20)
InChIKeySHGCKOSKZBPTQP-UHFFFAOYSA-N
MW269.34 g/mol
LogP3.64
Rot. Bonds4

About 4-[(N,3-dimethylanilino)methyl]-3-methylbenzoic acid

4-[(N,3-dimethylanilino)methyl]-3-methylbenzoic acid (PubChem CID 114485450) has the molecular formula C17H19NO2 and a molecular weight of 269.34 g/mol. Its IUPAC name is 4-[(N,3-dimethylanilino)methyl]-3-methylbenzoic acid.

Molecular Properties

Compound Name4-[(N,3-dimethylanilino)methyl]-3-methylbenzoic acid
PubChem CID114485450
Molecular FormulaC17H19NO2
Molecular Weight269.34 g/mol
Exact Mass269.14
IUPAC Name4-[(N,3-dimethylanilino)methyl]-3-methylbenzoic acid
SMILESCc1cccc(N(C)Cc2ccc(C(=O)O)cc2C)c1
InChIInChI=1S/C17H19NO2/c1-12-5-4-6-16(9-12)18(3)11-15-8-7-14(17(19)20)10-13(15)2/h4-10H,11H2,1-3H3,(H,19,20)
InChIKeySHGCKOSKZBPTQP-UHFFFAOYSA-N
XLogP3.64
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(3-fluoro-N-methylanilino)methyl]-3-methylbenzoic acid
CID 114485468
4-[(4-methoxy-N-methylanilino)methyl]-3-methylbenzoic acid
CID 114485460
3-methyl-4-[[methyl-[(4-methylphenyl)methyl]amino]methyl]benzoic acid
CID 114485374
4-methoxy-3-[(N-methylanilino)methyl]benzoic acid
CID 62016912
2-[(N,3-dimethylanilino)methyl]benzohydrazide
CID 63585084
ethane;4-ethyl-3-methylbenzoic acid
CID 144686494
3-[(3-cyano-N-methylanilino)methyl]-4-fluorobenzoic acid
CID 107452261
3-methylbenzoic acid
CID 7418
4-(fluoromethyl)-3-methylbenzoic acid
CID 91883690
4-[[ethyl(propyl)amino]methyl]-3-methylbenzoic acid
CID 114485386
4-[(3-hydroxy-N-methylanilino)methyl]benzoic acid
CID 107736702
5-[(N,3-dimethylanilino)methyl]-2-methoxybenzoic acid
CID 65339079

Frequently Asked Questions

What is the IUPAC name of 4-[(N,3-dimethylanilino)methyl]-3-methylbenzoic acid?
The IUPAC name of 4-[(N,3-dimethylanilino)methyl]-3-methylbenzoic acid (CID 114485450) is 4-[(N,3-dimethylanilino)methyl]-3-methylbenzoic acid.
What is the SMILES notation for 4-[(N,3-dimethylanilino)methyl]-3-methylbenzoic acid?
The canonical SMILES for 4-[(N,3-dimethylanilino)methyl]-3-methylbenzoic acid is Cc1cccc(N(C)Cc2ccc(C(=O)O)cc2C)c1.
What is the InChIKey of 4-[(N,3-dimethylanilino)methyl]-3-methylbenzoic acid?
The InChIKey is SHGCKOSKZBPTQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO2/c1-12-5-4-6-16(9-12)18(3)11-15-8-7-14(17(19)20)10-13(15)2/h4-10H,11H2,1-3H3,(H,19,20).
What are the key properties of 4-[(N,3-dimethylanilino)methyl]-3-methylbenzoic acid?
4-[(N,3-dimethylanilino)methyl]-3-methylbenzoic acid has a molecular weight of 269.34 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(N,3-dimethylanilino)methyl]-3-methylbenzoic acid is sourced from PubChem (CID 114485450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).