4-[cyclohexa-1,5-dien-1-ylmethyl(methyl)amino]benzoic acid

C15H17NO2 — CID 169146694

IUPAC4-[cyclohexa-1,5-dien-1-ylmethyl(methyl)amino]benzoic acid
SMILESCN(CC1=CCCC=C1)c1ccc(C(=O)O)cc1
InChIInChI=1S/C15H17NO2/c1-16(11-12-5-3-2-4-6-12)14-9-7-13(8-10-14)15(17)18/h3,5-10H,2,4,11H2,1H3,(H,17,18)
InChIKeyURQNTEJZEYEUNP-UHFFFAOYSA-N
MW243.31 g/mol
LogP3.10
Rot. Bonds4

About 4-[cyclohexa-1,5-dien-1-ylmethyl(methyl)amino]benzoic acid

4-[cyclohexa-1,5-dien-1-ylmethyl(methyl)amino]benzoic acid (PubChem CID 169146694) has the molecular formula C15H17NO2 and a molecular weight of 243.31 g/mol. Its IUPAC name is 4-[cyclohexa-1,5-dien-1-ylmethyl(methyl)amino]benzoic acid.

Molecular Properties

Compound Name4-[cyclohexa-1,5-dien-1-ylmethyl(methyl)amino]benzoic acid
PubChem CID169146694
Molecular FormulaC15H17NO2
Molecular Weight243.31 g/mol
Exact Mass243.13
IUPAC Name4-[cyclohexa-1,5-dien-1-ylmethyl(methyl)amino]benzoic acid
SMILESCN(CC1=CCCC=C1)c1ccc(C(=O)O)cc1
InChIInChI=1S/C15H17NO2/c1-16(11-12-5-3-2-4-6-12)14-9-7-13(8-10-14)15(17)18/h3,5-10H,2,4,11H2,1H3,(H,17,18)
InChIKeyURQNTEJZEYEUNP-UHFFFAOYSA-N
XLogP3.10
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(4-methoxyphenyl)methyl-methylamino]benzoic acid
CID 39369991
N-(2-cyclohexa-1,5-dien-1-ylethyl)-N-methylacetamide
CID 142459410
4-[(2-fluorophenyl)methyl-methylamino]benzoic acid
CID 39359993
4-[3-(dimethylamino)propyl-methylamino]benzoic acid
CID 63695251
4-[(5-bromothiophen-2-yl)methyl-methylamino]benzoic acid
CID 117043131
4-[methyl(pyridin-3-ylmethyl)amino]benzoic acid
CID 43563540
CID 69397190
CID 69397190
4-(dimethylamino)benzoic acid;hydrochloride
CID 67236590
4-[2-cyclohexylethyl(methyl)amino]benzoic acid
CID 58347543
4-[(3-hydroxyazetidin-3-yl)methyl-methylamino]benzoic acid
CID 67370931
acetic acid;terephthalic acid
CID 158530154
4-[(3-hydroxy-N-methylanilino)methyl]benzoic acid
CID 107736702

Frequently Asked Questions

What is the IUPAC name of 4-[cyclohexa-1,5-dien-1-ylmethyl(methyl)amino]benzoic acid?
The IUPAC name of 4-[cyclohexa-1,5-dien-1-ylmethyl(methyl)amino]benzoic acid (CID 169146694) is 4-[cyclohexa-1,5-dien-1-ylmethyl(methyl)amino]benzoic acid.
What is the SMILES notation for 4-[cyclohexa-1,5-dien-1-ylmethyl(methyl)amino]benzoic acid?
The canonical SMILES for 4-[cyclohexa-1,5-dien-1-ylmethyl(methyl)amino]benzoic acid is CN(CC1=CCCC=C1)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[cyclohexa-1,5-dien-1-ylmethyl(methyl)amino]benzoic acid?
The InChIKey is URQNTEJZEYEUNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO2/c1-16(11-12-5-3-2-4-6-12)14-9-7-13(8-10-14)15(17)18/h3,5-10H,2,4,11H2,1H3,(H,17,18).
What are the key properties of 4-[cyclohexa-1,5-dien-1-ylmethyl(methyl)amino]benzoic acid?
4-[cyclohexa-1,5-dien-1-ylmethyl(methyl)amino]benzoic acid has a molecular weight of 243.31 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[cyclohexa-1,5-dien-1-ylmethyl(methyl)amino]benzoic acid is sourced from PubChem (CID 169146694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).