4-chlorobenzoic acid;2-(diethylamino)ethanol;hydrochloride

C13H21Cl2NO3 — CID 21150232

IUPAC4-chlorobenzoic acid;2-(diethylamino)ethanol;hydrochloride
SMILESCCN(CC)CCO.Cl.O=C(O)c1ccc(Cl)cc1
InChIInChI=1S/C7H5ClO2.C6H15NO.ClH/c8-6-3-1-5(2-4-6)7(9)10;1-3-7(4-2)5-6-8;/h1-4H,(H,9,10);8H,3-6H2,1-2H3;1H
InChIKeyYSVHKGRYSUJYBK-UHFFFAOYSA-N
MW310.22 g/mol
LogP2.78
Rot. Bonds5

About 4-chlorobenzoic acid;2-(diethylamino)ethanol;hydrochloride

4-chlorobenzoic acid;2-(diethylamino)ethanol;hydrochloride (PubChem CID 21150232) has the molecular formula C13H21Cl2NO3 and a molecular weight of 310.22 g/mol. Its IUPAC name is 4-chlorobenzoic acid;2-(diethylamino)ethanol;hydrochloride.

Molecular Properties

Compound Name4-chlorobenzoic acid;2-(diethylamino)ethanol;hydrochloride
PubChem CID21150232
Molecular FormulaC13H21Cl2NO3
Molecular Weight310.22 g/mol
Exact Mass309.09
IUPAC Name4-chlorobenzoic acid;2-(diethylamino)ethanol;hydrochloride
SMILESCCN(CC)CCO.Cl.O=C(O)c1ccc(Cl)cc1
InChIInChI=1S/C7H5ClO2.C6H15NO.ClH/c8-6-3-1-5(2-4-6)7(9)10;1-3-7(4-2)5-6-8;/h1-4H,(H,9,10);8H,3-6H2,1-2H3;1H
InChIKeyYSVHKGRYSUJYBK-UHFFFAOYSA-N
XLogP2.78
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.22
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

bis(2-[bis(2-hydroxyethyl)amino]ethanol);terephthalic acid
CID 173440461
4-chloro(13C)benzoic acid
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4-aminobenzoic acid;2-chloro-N,N-diethylethanamine
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2-[4-[(4-chlorophenyl)-difluoromethyl]phenoxy]-2-methylpropanoic acid;2-(diethylamino)ethanol
CID 71494433
cesium;4-chlorobenzoic acid;fluoride
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4-chlorobenzoic acid;molecular hydrogen
CID 175545154
N,N-diethylethanamine;4-iodobenzoic acid
CID 71324124
N,N-diethylethanamine;4-fluorobenzoic acid
CID 71324122
3-chloro-4-[3-(diethylamino)propyl-ethylamino]benzoic acid
CID 102994616
4-(4-chlorophenyl)-2-[3-(diethylamino)propylamino]-4-oxobutanoic acid
CID 4020703
2-(4-chlorophenyl)-N,N-diethyl-2-oxoacetamide
CID 11310994

Frequently Asked Questions

What is the IUPAC name of 4-chlorobenzoic acid;2-(diethylamino)ethanol;hydrochloride?
The IUPAC name of 4-chlorobenzoic acid;2-(diethylamino)ethanol;hydrochloride (CID 21150232) is 4-chlorobenzoic acid;2-(diethylamino)ethanol;hydrochloride.
What is the SMILES notation for 4-chlorobenzoic acid;2-(diethylamino)ethanol;hydrochloride?
The canonical SMILES for 4-chlorobenzoic acid;2-(diethylamino)ethanol;hydrochloride is CCN(CC)CCO.Cl.O=C(O)c1ccc(Cl)cc1.
What is the InChIKey of 4-chlorobenzoic acid;2-(diethylamino)ethanol;hydrochloride?
The InChIKey is YSVHKGRYSUJYBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5ClO2.C6H15NO.ClH/c8-6-3-1-5(2-4-6)7(9)10;1-3-7(4-2)5-6-8;/h1-4H,(H,9,10);8H,3-6H2,1-2H3;1H.
What are the key properties of 4-chlorobenzoic acid;2-(diethylamino)ethanol;hydrochloride?
4-chlorobenzoic acid;2-(diethylamino)ethanol;hydrochloride has a molecular weight of 310.22 g/mol, XLogP of 2.78, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chlorobenzoic acid;2-(diethylamino)ethanol;hydrochloride is sourced from PubChem (CID 21150232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).