3-chloro-4-[3-(diethylamino)propyl-ethylamino]benzoic acid

C16H25ClN2O2 — CID 102994616

IUPAC3-chloro-4-[3-(diethylamino)propyl-ethylamino]benzoic acid
SMILESCCN(CC)CCCN(CC)c1ccc(C(=O)O)cc1Cl
InChIInChI=1S/C16H25ClN2O2/c1-4-18(5-2)10-7-11-19(6-3)15-9-8-13(16(20)21)12-14(15)17/h8-9,12H,4-7,10-11H2,1-3H3,(H,20,21)
InChIKeyYVSTZHSQVGSVMQ-UHFFFAOYSA-N
MW312.84 g/mol
LogP3.60
Rot. Bonds9

About 3-chloro-4-[3-(diethylamino)propyl-ethylamino]benzoic acid

3-chloro-4-[3-(diethylamino)propyl-ethylamino]benzoic acid (PubChem CID 102994616) has the molecular formula C16H25ClN2O2 and a molecular weight of 312.84 g/mol. Its IUPAC name is 3-chloro-4-[3-(diethylamino)propyl-ethylamino]benzoic acid.

Molecular Properties

Compound Name3-chloro-4-[3-(diethylamino)propyl-ethylamino]benzoic acid
PubChem CID102994616
Molecular FormulaC16H25ClN2O2
Molecular Weight312.84 g/mol
Exact Mass312.16
IUPAC Name3-chloro-4-[3-(diethylamino)propyl-ethylamino]benzoic acid
SMILESCCN(CC)CCCN(CC)c1ccc(C(=O)O)cc1Cl
InChIInChI=1S/C16H25ClN2O2/c1-4-18(5-2)10-7-11-19(6-3)15-9-8-13(16(20)21)12-14(15)17/h8-9,12H,4-7,10-11H2,1-3H3,(H,20,21)
InChIKeyYVSTZHSQVGSVMQ-UHFFFAOYSA-N
XLogP3.60
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.84
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-chloro-4-[ethyl-[2-(ethylamino)-2-oxoethyl]amino]benzoic acid
CID 81152000
3-chloro-4-[2-(dimethylamino)ethyl-propylamino]benzoic acid
CID 63088812
3-chloro-4-[ethyl(thiophen-2-ylmethyl)amino]benzoic acid
CID 55181040
2-[3-(diethylamino)propyl-ethylamino]benzoic acid
CID 102994009
3-amino-4-[ethyl(3-fluoropropyl)amino]benzoic acid
CID 81105948
4-[ethyl(2-hydroxyethyl)amino]-3-methylbenzoic acid
CID 63212681
4-chlorobenzoic acid;2-(diethylamino)ethanol;hydrochloride
CID 21150232
3-chloro-4-[2-methoxyethyl(2-methylpropyl)amino]benzoic acid
CID 63088651
3-chloro-4-[cyclopropyl(propyl)amino]benzoic acid
CID 55179695
4-[3-(diethylamino)propyl-ethylamino]-6-methylpyridine-3-carboxylic acid
CID 102994015
3-amino-4-(dibutylamino)benzoic acid
CID 22096622
3-chloro-4-[(N-ethylanilino)methyl]benzoic acid
CID 102669786

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[3-(diethylamino)propyl-ethylamino]benzoic acid?
The IUPAC name of 3-chloro-4-[3-(diethylamino)propyl-ethylamino]benzoic acid (CID 102994616) is 3-chloro-4-[3-(diethylamino)propyl-ethylamino]benzoic acid.
What is the SMILES notation for 3-chloro-4-[3-(diethylamino)propyl-ethylamino]benzoic acid?
The canonical SMILES for 3-chloro-4-[3-(diethylamino)propyl-ethylamino]benzoic acid is CCN(CC)CCCN(CC)c1ccc(C(=O)O)cc1Cl.
What is the InChIKey of 3-chloro-4-[3-(diethylamino)propyl-ethylamino]benzoic acid?
The InChIKey is YVSTZHSQVGSVMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25ClN2O2/c1-4-18(5-2)10-7-11-19(6-3)15-9-8-13(16(20)21)12-14(15)17/h8-9,12H,4-7,10-11H2,1-3H3,(H,20,21).
What are the key properties of 3-chloro-4-[3-(diethylamino)propyl-ethylamino]benzoic acid?
3-chloro-4-[3-(diethylamino)propyl-ethylamino]benzoic acid has a molecular weight of 312.84 g/mol, XLogP of 3.60, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[3-(diethylamino)propyl-ethylamino]benzoic acid is sourced from PubChem (CID 102994616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).