3-[3-[(dimethylamino)methyl]phenyl]-4-methoxybenzoic acid

C17H19NO3 — CID 82039455

IUPAC3-[3-[(dimethylamino)methyl]phenyl]-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)cc1-c1cccc(CN(C)C)c1
InChIInChI=1S/C17H19NO3/c1-18(2)11-12-5-4-6-13(9-12)15-10-14(17(19)20)7-8-16(15)21-3/h4-10H,11H2,1-3H3,(H,19,20)
InChIKeyIUHRMZGNJVIVNG-UHFFFAOYSA-N
MW285.34 g/mol
LogP3.12
Rot. Bonds5

About 3-[3-[(dimethylamino)methyl]phenyl]-4-methoxybenzoic acid

3-[3-[(dimethylamino)methyl]phenyl]-4-methoxybenzoic acid (PubChem CID 82039455) has the molecular formula C17H19NO3 and a molecular weight of 285.34 g/mol. Its IUPAC name is 3-[3-[(dimethylamino)methyl]phenyl]-4-methoxybenzoic acid.

Molecular Properties

Compound Name3-[3-[(dimethylamino)methyl]phenyl]-4-methoxybenzoic acid
PubChem CID82039455
Molecular FormulaC17H19NO3
Molecular Weight285.34 g/mol
Exact Mass285.14
IUPAC Name3-[3-[(dimethylamino)methyl]phenyl]-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)cc1-c1cccc(CN(C)C)c1
InChIInChI=1S/C17H19NO3/c1-18(2)11-12-5-4-6-13(9-12)15-10-14(17(19)20)7-8-16(15)21-3/h4-10H,11H2,1-3H3,(H,19,20)
InChIKeyIUHRMZGNJVIVNG-UHFFFAOYSA-N
XLogP3.12
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 ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3-hydroxyphenyl)-4-methoxybenzoic acid
CID 115045204
3-(3-fluorophenyl)-4-methoxybenzoic acid
CID 39349091
3-(3-bromophenyl)-4-methoxybenzoic acid
CID 115503797
3-[(dimethylamino)methyl]-4-methoxybenzoic acid;hydrochloride
CID 46736545
1-[3-[3-[(dimethylamino)methyl]phenyl]-4-methoxyphenyl]-N-methylethanamine
CID 82540020
3-[[(3,4-dimethoxybenzoyl)-methylamino]methyl]benzoic acid
CID 59190884
2-[3-[(dimethylamino)methyl]phenyl]benzene-1,4-dicarboxamide
CID 67802565
4-methoxy-N,N-dimethyl-3-phenylbenzamide
CID 49375903
3-(2-methoxyphenyl)benzoic acid
CID 2759547
3-(1,3-benzodioxol-5-yl)-4-methoxybenzoic acid
CID 82039175
ethyl 2-[3-[5-[3-[3-[3-(2-ethoxy-2-oxoethyl)phenyl]-4-methoxybenzoyl]benzoyl]-2-methoxyphenyl]phenyl]acetate
CID 10652059
methyl 4-methoxy-3-phenylbenzoate
CID 11010121

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(dimethylamino)methyl]phenyl]-4-methoxybenzoic acid?
The IUPAC name of 3-[3-[(dimethylamino)methyl]phenyl]-4-methoxybenzoic acid (CID 82039455) is 3-[3-[(dimethylamino)methyl]phenyl]-4-methoxybenzoic acid.
What is the SMILES notation for 3-[3-[(dimethylamino)methyl]phenyl]-4-methoxybenzoic acid?
The canonical SMILES for 3-[3-[(dimethylamino)methyl]phenyl]-4-methoxybenzoic acid is COc1ccc(C(=O)O)cc1-c1cccc(CN(C)C)c1.
What is the InChIKey of 3-[3-[(dimethylamino)methyl]phenyl]-4-methoxybenzoic acid?
The InChIKey is IUHRMZGNJVIVNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO3/c1-18(2)11-12-5-4-6-13(9-12)15-10-14(17(19)20)7-8-16(15)21-3/h4-10H,11H2,1-3H3,(H,19,20).
What are the key properties of 3-[3-[(dimethylamino)methyl]phenyl]-4-methoxybenzoic acid?
3-[3-[(dimethylamino)methyl]phenyl]-4-methoxybenzoic acid has a molecular weight of 285.34 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(dimethylamino)methyl]phenyl]-4-methoxybenzoic acid is sourced from PubChem (CID 82039455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).