2-[4-(2-aminoethyl)phenyl]butanoic acid;hydrochloride

C12H18ClNO2 — CID 70571817

IUPAC2-[4-(2-aminoethyl)phenyl]butanoic acid;hydrochloride
SMILESCCC(C(=O)O)c1ccc(CCN)cc1.Cl
InChIInChI=1S/C12H17NO2.ClH/c1-2-11(12(14)15)10-5-3-9(4-6-10)7-8-13;/h3-6,11H,2,7-8,13H2,1H3,(H,14,15);1H
InChIKeyCYQGECQHJKNBOG-UHFFFAOYSA-N
MW243.73 g/mol
LogP2.19
Rot. Bonds5

About 2-[4-(2-aminoethyl)phenyl]butanoic acid;hydrochloride

2-[4-(2-aminoethyl)phenyl]butanoic acid;hydrochloride (PubChem CID 70571817) has the molecular formula C12H18ClNO2 and a molecular weight of 243.73 g/mol. Its IUPAC name is 2-[4-(2-aminoethyl)phenyl]butanoic acid;hydrochloride.

Molecular Properties

Compound Name2-[4-(2-aminoethyl)phenyl]butanoic acid;hydrochloride
PubChem CID70571817
Molecular FormulaC12H18ClNO2
Molecular Weight243.73 g/mol
Exact Mass243.10
IUPAC Name2-[4-(2-aminoethyl)phenyl]butanoic acid;hydrochloride
SMILESCCC(C(=O)O)c1ccc(CCN)cc1.Cl
InChIInChI=1S/C12H17NO2.ClH/c1-2-11(12(14)15)10-5-3-9(4-6-10)7-8-13;/h3-6,11H,2,7-8,13H2,1H3,(H,14,15);1H
InChIKeyCYQGECQHJKNBOG-UHFFFAOYSA-N
XLogP2.19
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.73
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-(4-bromophenyl)butanoic acid
CID 38988623
2-(4-sulfanylphenyl)butanoic acid
CID 19823895
2-[4-(1-fluoroethyl)phenyl]butanoic acid
CID 175420495
2-(4-nitrosophenyl)butanoic acid
CID 175674505
2-(4-benzoylphenyl)butanoic acid
CID 22621594
(2S)-2,4-bis(4-chlorophenyl)butanoic acid
CID 129322566
2-(4-amino-3-fluorophenyl)butanoic acid
CID 67087857
2-[4-(2-aminoethyl)phenyl]ethanamine;hydrochloride
CID 68536204
2-(4-propan-2-ylsulfanylphenyl)butanoic acid
CID 16640883
2-(4-chlorophenyl)-4-hydroxyhexanoic acid
CID 79441149
2-(3-amino-4-methylphenyl)butanoic acid
CID 130134794
2-[4-bis[4-(1-carboxypropyl)phenoxy]phosphoryloxyphenyl]butanoic acid
CID 141489530

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-aminoethyl)phenyl]butanoic acid;hydrochloride?
The IUPAC name of 2-[4-(2-aminoethyl)phenyl]butanoic acid;hydrochloride (CID 70571817) is 2-[4-(2-aminoethyl)phenyl]butanoic acid;hydrochloride.
What is the SMILES notation for 2-[4-(2-aminoethyl)phenyl]butanoic acid;hydrochloride?
The canonical SMILES for 2-[4-(2-aminoethyl)phenyl]butanoic acid;hydrochloride is CCC(C(=O)O)c1ccc(CCN)cc1.Cl.
What is the InChIKey of 2-[4-(2-aminoethyl)phenyl]butanoic acid;hydrochloride?
The InChIKey is CYQGECQHJKNBOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2.ClH/c1-2-11(12(14)15)10-5-3-9(4-6-10)7-8-13;/h3-6,11H,2,7-8,13H2,1H3,(H,14,15);1H.
What are the key properties of 2-[4-(2-aminoethyl)phenyl]butanoic acid;hydrochloride?
2-[4-(2-aminoethyl)phenyl]butanoic acid;hydrochloride has a molecular weight of 243.73 g/mol, XLogP of 2.19, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-aminoethyl)phenyl]butanoic acid;hydrochloride is sourced from PubChem (CID 70571817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).