3-chloro-4-[2-(dimethylamino)ethyl-propylamino]benzoic acid

C14H21ClN2O2 — CID 63088812

IUPAC3-chloro-4-[2-(dimethylamino)ethyl-propylamino]benzoic acid
SMILESCCCN(CCN(C)C)c1ccc(C(=O)O)cc1Cl
InChIInChI=1S/C14H21ClN2O2/c1-4-7-17(9-8-16(2)3)13-6-5-11(14(18)19)10-12(13)15/h5-6,10H,4,7-9H2,1-3H3,(H,18,19)
InChIKeyFQQHFKMSESSIRY-UHFFFAOYSA-N
MW284.79 g/mol
LogP2.82
Rot. Bonds7

About 3-chloro-4-[2-(dimethylamino)ethyl-propylamino]benzoic acid

3-chloro-4-[2-(dimethylamino)ethyl-propylamino]benzoic acid (PubChem CID 63088812) has the molecular formula C14H21ClN2O2 and a molecular weight of 284.79 g/mol. Its IUPAC name is 3-chloro-4-[2-(dimethylamino)ethyl-propylamino]benzoic acid.

Molecular Properties

Compound Name3-chloro-4-[2-(dimethylamino)ethyl-propylamino]benzoic acid
PubChem CID63088812
Molecular FormulaC14H21ClN2O2
Molecular Weight284.79 g/mol
Exact Mass284.13
IUPAC Name3-chloro-4-[2-(dimethylamino)ethyl-propylamino]benzoic acid
SMILESCCCN(CCN(C)C)c1ccc(C(=O)O)cc1Cl
InChIInChI=1S/C14H21ClN2O2/c1-4-7-17(9-8-16(2)3)13-6-5-11(14(18)19)10-12(13)15/h5-6,10H,4,7-9H2,1-3H3,(H,18,19)
InChIKeyFQQHFKMSESSIRY-UHFFFAOYSA-N
XLogP2.82
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.79
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-chloro-4-[2-(dimethylamino)ethyl-propylamino]benzenecarboximidamide
CID 63087227
(1R)-1-[3-chloro-4-[2-(dimethylamino)ethyl-propylamino]phenyl]ethanol
CID 78940818
3-chloro-4-[cyclopropyl(propyl)amino]benzoic acid
CID 55179695
3-chloro-4-[3-(diethylamino)propyl-ethylamino]benzoic acid
CID 102994616
3-chloro-4-[2-(dimethylamino)ethyl-propylamino]benzonitrile
CID 63087550
4-amino-3-(dipropylamino)benzoic acid
CID 82791278
3-chloro-4-[ethyl-[2-(ethylamino)-2-oxoethyl]amino]benzoic acid
CID 81152000
3-methyl-4-[methyl(propyl)amino]benzoic acid
CID 62120072
1-[3-chloro-4-[cyclopropylmethyl(propyl)amino]phenyl]ethanone
CID 62909830
2-chloro-4-methyl-N,N-dipropylaniline
CID 142078199
3-chloro-4-[2-methoxyethyl(2-methylpropyl)amino]benzoic acid
CID 63088651
4-[2-(dimethylamino)ethyl-methylamino]-3-fluorobenzoic acid
CID 63695246

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[2-(dimethylamino)ethyl-propylamino]benzoic acid?
The IUPAC name of 3-chloro-4-[2-(dimethylamino)ethyl-propylamino]benzoic acid (CID 63088812) is 3-chloro-4-[2-(dimethylamino)ethyl-propylamino]benzoic acid.
What is the SMILES notation for 3-chloro-4-[2-(dimethylamino)ethyl-propylamino]benzoic acid?
The canonical SMILES for 3-chloro-4-[2-(dimethylamino)ethyl-propylamino]benzoic acid is CCCN(CCN(C)C)c1ccc(C(=O)O)cc1Cl.
What is the InChIKey of 3-chloro-4-[2-(dimethylamino)ethyl-propylamino]benzoic acid?
The InChIKey is FQQHFKMSESSIRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN2O2/c1-4-7-17(9-8-16(2)3)13-6-5-11(14(18)19)10-12(13)15/h5-6,10H,4,7-9H2,1-3H3,(H,18,19).
What are the key properties of 3-chloro-4-[2-(dimethylamino)ethyl-propylamino]benzoic acid?
3-chloro-4-[2-(dimethylamino)ethyl-propylamino]benzoic acid has a molecular weight of 284.79 g/mol, XLogP of 2.82, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[2-(dimethylamino)ethyl-propylamino]benzoic acid is sourced from PubChem (CID 63088812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).