4-(2-pyrrolidin-3-ylethyl)benzoic acid;hydrochloride

C13H18ClNO2 — CID 126844922

IUPAC4-(2-pyrrolidin-3-ylethyl)benzoic acid;hydrochloride
SMILESCl.O=C(O)c1ccc(CCC2CCNC2)cc1
InChIInChI=1S/C13H17NO2.ClH/c15-13(16)12-5-3-10(4-6-12)1-2-11-7-8-14-9-11;/h3-6,11,14H,1-2,7-9H2,(H,15,16);1H
InChIKeyPVDRGGBFQCQMTA-UHFFFAOYSA-N
MW255.74 g/mol
LogP2.35
Rot. Bonds4

About 4-(2-pyrrolidin-3-ylethyl)benzoic acid;hydrochloride

4-(2-pyrrolidin-3-ylethyl)benzoic acid;hydrochloride (PubChem CID 126844922) has the molecular formula C13H18ClNO2 and a molecular weight of 255.74 g/mol. Its IUPAC name is 4-(2-pyrrolidin-3-ylethyl)benzoic acid;hydrochloride.

Molecular Properties

Compound Name4-(2-pyrrolidin-3-ylethyl)benzoic acid;hydrochloride
PubChem CID126844922
Molecular FormulaC13H18ClNO2
Molecular Weight255.74 g/mol
Exact Mass255.10
IUPAC Name4-(2-pyrrolidin-3-ylethyl)benzoic acid;hydrochloride
SMILESCl.O=C(O)c1ccc(CCC2CCNC2)cc1
InChIInChI=1S/C13H17NO2.ClH/c15-13(16)12-5-3-10(4-6-12)1-2-11-7-8-14-9-11;/h3-6,11,14H,1-2,7-9H2,(H,15,16);1H
InChIKeyPVDRGGBFQCQMTA-UHFFFAOYSA-N
XLogP2.35
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.74
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-chloro-N-[4-[2-[(3R)-pyrrolidin-3-yl]ethyl]phenyl]benzamide
CID 124566306
2-[1-[4-(2-piperidin-4-ylethyl)benzoyl]piperidin-4-yl]acetic acid;hydrochloride
CID 22362370
4-[2-(oxan-4-yl)ethyl]benzoic acid
CID 134814520
4-(2-pyrrolidin-3-ylethyl)pyridine;dihydrochloride
CID 126845941
methyl 4-(2-piperidin-3-ylethyl)benzoate
CID 126844861
4-[2-(4-fluorophenyl)ethyl]piperidine;2,2,2-trifluoroacetic acid
CID 134366951
4-(2-pyrrolidin-3-ylethyl)pyridine
CID 83481928
3-[2-(4-ethylsulfonylphenyl)ethyl]pyrrolidine
CID 116925480
1-(4-ethylphenyl)-3-pyrrolidin-3-ylpropan-1-one
CID 116606137
3-[2-(4-fluorophenyl)ethyl]piperidine;hydrochloride
CID 126844820
methyl 2-[1-[4-(2-piperidin-4-ylethyl)benzoyl]piperidin-4-yl]acetate;hydrochloride
CID 22362311
1-(4-chlorophenyl)-3-[4-(2-piperidin-3-ylethyl)phenyl]urea;hydrochloride
CID 67240233

Frequently Asked Questions

What is the IUPAC name of 4-(2-pyrrolidin-3-ylethyl)benzoic acid;hydrochloride?
The IUPAC name of 4-(2-pyrrolidin-3-ylethyl)benzoic acid;hydrochloride (CID 126844922) is 4-(2-pyrrolidin-3-ylethyl)benzoic acid;hydrochloride.
What is the SMILES notation for 4-(2-pyrrolidin-3-ylethyl)benzoic acid;hydrochloride?
The canonical SMILES for 4-(2-pyrrolidin-3-ylethyl)benzoic acid;hydrochloride is Cl.O=C(O)c1ccc(CCC2CCNC2)cc1.
What is the InChIKey of 4-(2-pyrrolidin-3-ylethyl)benzoic acid;hydrochloride?
The InChIKey is PVDRGGBFQCQMTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2.ClH/c15-13(16)12-5-3-10(4-6-12)1-2-11-7-8-14-9-11;/h3-6,11,14H,1-2,7-9H2,(H,15,16);1H.
What are the key properties of 4-(2-pyrrolidin-3-ylethyl)benzoic acid;hydrochloride?
4-(2-pyrrolidin-3-ylethyl)benzoic acid;hydrochloride has a molecular weight of 255.74 g/mol, XLogP of 2.35, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-pyrrolidin-3-ylethyl)benzoic acid;hydrochloride is sourced from PubChem (CID 126844922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).