4-[[2-[2-(dimethylamino)ethyl]anilino]methyl]benzoic acid

C18H22N2O2 — CID 122033254

IUPAC4-[[2-[2-(dimethylamino)ethyl]anilino]methyl]benzoic acid
SMILESCN(C)CCc1ccccc1NCc1ccc(C(=O)O)cc1
InChIInChI=1S/C18H22N2O2/c1-20(2)12-11-15-5-3-4-6-17(15)19-13-14-7-9-16(10-8-14)18(21)22/h3-10,19H,11-13H2,1-2H3,(H,21,22)
InChIKeyJMOPLAJKSUMULL-UHFFFAOYSA-N
MW298.39 g/mol
LogP3.10
Rot. Bonds7

About 4-[[2-[2-(dimethylamino)ethyl]anilino]methyl]benzoic acid

4-[[2-[2-(dimethylamino)ethyl]anilino]methyl]benzoic acid (PubChem CID 122033254) has the molecular formula C18H22N2O2 and a molecular weight of 298.39 g/mol. Its IUPAC name is 4-[[2-[2-(dimethylamino)ethyl]anilino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[2-[2-(dimethylamino)ethyl]anilino]methyl]benzoic acid
PubChem CID122033254
Molecular FormulaC18H22N2O2
Molecular Weight298.39 g/mol
Exact Mass298.17
IUPAC Name4-[[2-[2-(dimethylamino)ethyl]anilino]methyl]benzoic acid
SMILESCN(C)CCc1ccccc1NCc1ccc(C(=O)O)cc1
InChIInChI=1S/C18H22N2O2/c1-20(2)12-11-15-5-3-4-6-17(15)19-13-14-7-9-16(10-8-14)18(21)22/h3-10,19H,11-13H2,1-2H3,(H,21,22)
InChIKeyJMOPLAJKSUMULL-UHFFFAOYSA-N
XLogP3.10
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[2-[2-(dimethylamino)ethyl]anilino]benzoic acid
CID 18783963
4-[(2-iodoanilino)methyl]benzoic acid
CID 62217620
4-[(2-methoxycarbonylanilino)methyl]benzoic acid
CID 65348011
4-[(2-ethylanilino)methyl]benzamide
CID 28583374
N-[2-[2-(dimethylamino)ethyl]phenyl]hydroxylamine
CID 57171134
N-benzyl-2,3-dimethylaniline;terephthalic acid
CID 175448533
4-[[(2-methylphenyl)methylamino]methyl]benzoic acid
CID 3471032
N-[[4-(dimethylamino)phenyl]methyl]-2-propylaniline
CID 43687256
4-[[(2-methylphenyl)methylamino]methyl]benzoic acid;hydrochloride
CID 6459710
[2-(benzylamino)phenyl]methyl acetate
CID 174839989
[4-[2-(dimethylamino)ethyl]phenyl]-phenylmethanone
CID 44720417
4-[(4-carboxyphenyl)methylamino]-3-methylbenzoic acid
CID 65348016

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[2-(dimethylamino)ethyl]anilino]methyl]benzoic acid?
The IUPAC name of 4-[[2-[2-(dimethylamino)ethyl]anilino]methyl]benzoic acid (CID 122033254) is 4-[[2-[2-(dimethylamino)ethyl]anilino]methyl]benzoic acid.
What is the SMILES notation for 4-[[2-[2-(dimethylamino)ethyl]anilino]methyl]benzoic acid?
The canonical SMILES for 4-[[2-[2-(dimethylamino)ethyl]anilino]methyl]benzoic acid is CN(C)CCc1ccccc1NCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[2-[2-(dimethylamino)ethyl]anilino]methyl]benzoic acid?
The InChIKey is JMOPLAJKSUMULL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O2/c1-20(2)12-11-15-5-3-4-6-17(15)19-13-14-7-9-16(10-8-14)18(21)22/h3-10,19H,11-13H2,1-2H3,(H,21,22).
What are the key properties of 4-[[2-[2-(dimethylamino)ethyl]anilino]methyl]benzoic acid?
4-[[2-[2-(dimethylamino)ethyl]anilino]methyl]benzoic acid has a molecular weight of 298.39 g/mol, XLogP of 3.10, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[2-(dimethylamino)ethyl]anilino]methyl]benzoic acid is sourced from PubChem (CID 122033254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).