phenyl 3-aminopropanoate;hydrochloride

C9H12ClNO2 — CID 67243612

IUPACphenyl 3-aminopropanoate;hydrochloride
SMILESCl.NCCC(=O)Oc1ccccc1
InChIInChI=1S/C9H11NO2.ClH/c10-7-6-9(11)12-8-4-2-1-3-5-8;/h1-5H,6-7,10H2;1H
InChIKeyUATONQUJCIDZLA-UHFFFAOYSA-N
MW201.65 g/mol
LogP1.36
Rot. Bonds3

About phenyl 3-aminopropanoate;hydrochloride

phenyl 3-aminopropanoate;hydrochloride (PubChem CID 67243612) has the molecular formula C9H12ClNO2 and a molecular weight of 201.65 g/mol. Its IUPAC name is phenyl 3-aminopropanoate;hydrochloride.

Molecular Properties

Compound Namephenyl 3-aminopropanoate;hydrochloride
PubChem CID67243612
Molecular FormulaC9H12ClNO2
Molecular Weight201.65 g/mol
Exact Mass201.06
IUPAC Namephenyl 3-aminopropanoate;hydrochloride
SMILESCl.NCCC(=O)Oc1ccccc1
InChIInChI=1S/C9H11NO2.ClH/c10-7-6-9(11)12-8-4-2-1-3-5-8;/h1-5H,6-7,10H2;1H
InChIKeyUATONQUJCIDZLA-UHFFFAOYSA-N
XLogP1.36
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.65
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4-phenoxyphenyl) 3-aminopropanoate
CID 94272044
phenyl 4-aminobutanoate
CID 54753951
phenyl 6-aminohexanoate
CID 67610552
methyl 2-aminoacetate;bis(methyl 3-aminopropanoate);phenyl 2-aminoacetate
CID 157086326
diphenyl nonanedioate
CID 18428919
phenyl 4-fluorobutanoate
CID 58272686
phenyl 4-aminobutanoate;2,2,2-trifluoroacetic acid
CID 54753950
phenyl butanoate
CID 20354
phenyl butanoate;zirconium
CID 175596905
alumane;phenyl butanoate
CID 174579212
naphthalen-2-yl 3-aminopropanoate
CID 82113672
(3-methylphenyl) 3-aminopropanoate
CID 82111471

Frequently Asked Questions

What is the IUPAC name of phenyl 3-aminopropanoate;hydrochloride?
The IUPAC name of phenyl 3-aminopropanoate;hydrochloride (CID 67243612) is phenyl 3-aminopropanoate;hydrochloride.
What is the SMILES notation for phenyl 3-aminopropanoate;hydrochloride?
The canonical SMILES for phenyl 3-aminopropanoate;hydrochloride is Cl.NCCC(=O)Oc1ccccc1.
What is the InChIKey of phenyl 3-aminopropanoate;hydrochloride?
The InChIKey is UATONQUJCIDZLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO2.ClH/c10-7-6-9(11)12-8-4-2-1-3-5-8;/h1-5H,6-7,10H2;1H.
What are the key properties of phenyl 3-aminopropanoate;hydrochloride?
phenyl 3-aminopropanoate;hydrochloride has a molecular weight of 201.65 g/mol, XLogP of 1.36, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 3-aminopropanoate;hydrochloride is sourced from PubChem (CID 67243612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).