3-chloro-4-[3-[1-(dimethylamino)ethyl]phenyl]benzoic acid

C17H18ClNO2 — CID 56701882

IUPAC3-chloro-4-[3-[1-(dimethylamino)ethyl]phenyl]benzoic acid
SMILESCC(c1cccc(-c2ccc(C(=O)O)cc2Cl)c1)N(C)C
InChIInChI=1S/C17H18ClNO2/c1-11(19(2)3)12-5-4-6-13(9-12)15-8-7-14(17(20)21)10-16(15)18/h4-11H,1-3H3,(H,20,21)
InChIKeySFKXWWHNXSAKAG-UHFFFAOYSA-N
MW303.79 g/mol
LogP4.33
Rot. Bonds4

About 3-chloro-4-[3-[1-(dimethylamino)ethyl]phenyl]benzoic acid

3-chloro-4-[3-[1-(dimethylamino)ethyl]phenyl]benzoic acid (PubChem CID 56701882) has the molecular formula C17H18ClNO2 and a molecular weight of 303.79 g/mol. Its IUPAC name is 3-chloro-4-[3-[1-(dimethylamino)ethyl]phenyl]benzoic acid.

Molecular Properties

Compound Name3-chloro-4-[3-[1-(dimethylamino)ethyl]phenyl]benzoic acid
PubChem CID56701882
Molecular FormulaC17H18ClNO2
Molecular Weight303.79 g/mol
Exact Mass303.10
IUPAC Name3-chloro-4-[3-[1-(dimethylamino)ethyl]phenyl]benzoic acid
SMILESCC(c1cccc(-c2ccc(C(=O)O)cc2Cl)c1)N(C)C
InChIInChI=1S/C17H18ClNO2/c1-11(19(2)3)12-5-4-6-13(9-12)15-8-7-14(17(20)21)10-16(15)18/h4-11H,1-3H3,(H,20,21)
InChIKeySFKXWWHNXSAKAG-UHFFFAOYSA-N
XLogP4.33
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.79
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-{[(3-Chlorobenzyl)amino]methyl}benzoic acid hydrochloride
CID 2989456
4-[[(4-Carboxy-2,6-dichlorophenyl)methyl-(2-carboxyethyl)amino]methyl]phthalic acid
CID 132819883
4-[[(4-Tert-butylbenzoyl)amino]methyl]-3-chlorobenzoic acid
CID 137641372
4-[[(4-Tert-butylbenzoyl)amino]methyl]-2-chlorobenzoic acid
CID 137644141
4-[[(2,3-Dichlorophenyl)methylamino]methyl]benzoic acid;hydrochloride
CID 11948922
4-[4-[Di(propan-2-yl)carbamoyl]phenyl]benzoic acid
CID 15347492
4-[2-[(3-Chlorobenzoyl)amino]ethyl]benzoic acid
CID 43233744
Benzoic acid, m-chloro-, 2-(3,6-dihydro-2,2,6,6-tetramethyl-1(2H)-pyridyl)ethyl ester
CID 35680
Benzenemethanamine, alpha-phenyl-, 3-chlorobenzoate
CID 3075097
4-(((2-Chlorobenzyl)amino)methyl)benzoic acid hydrochloride
CID 2986126
4-[[3-[(2,6-Dichlorophenyl)methyl]-2-methyl-4-oxo-1-pyridinyl]methyl]benzoic acid
CID 44422595
3'-[1-(Dimethylamino)ethyl]-6-methylbiphenyl-3-carboxylic acid
CID 56722925

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[3-[1-(dimethylamino)ethyl]phenyl]benzoic acid?
The IUPAC name of 3-chloro-4-[3-[1-(dimethylamino)ethyl]phenyl]benzoic acid (CID 56701882) is 3-chloro-4-[3-[1-(dimethylamino)ethyl]phenyl]benzoic acid.
What is the SMILES notation for 3-chloro-4-[3-[1-(dimethylamino)ethyl]phenyl]benzoic acid?
The canonical SMILES for 3-chloro-4-[3-[1-(dimethylamino)ethyl]phenyl]benzoic acid is CC(c1cccc(-c2ccc(C(=O)O)cc2Cl)c1)N(C)C.
What is the InChIKey of 3-chloro-4-[3-[1-(dimethylamino)ethyl]phenyl]benzoic acid?
The InChIKey is SFKXWWHNXSAKAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClNO2/c1-11(19(2)3)12-5-4-6-13(9-12)15-8-7-14(17(20)21)10-16(15)18/h4-11H,1-3H3,(H,20,21).
What are the key properties of 3-chloro-4-[3-[1-(dimethylamino)ethyl]phenyl]benzoic acid?
3-chloro-4-[3-[1-(dimethylamino)ethyl]phenyl]benzoic acid has a molecular weight of 303.79 g/mol, XLogP of 4.33, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[3-[1-(dimethylamino)ethyl]phenyl]benzoic acid is sourced from PubChem (CID 56701882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).