pentyl 3-amino-3-phenylpropanoate;hydrochloride

C14H22ClNO2 — CID 3071047

IUPACpentyl 3-amino-3-phenylpropanoate;hydrochloride
SMILESCCCCCOC(=O)CC(N)c1ccccc1.Cl
InChIInChI=1S/C14H21NO2.ClH/c1-2-3-7-10-17-14(16)11-13(15)12-8-5-4-6-9-12;/h4-6,8-9,13H,2-3,7,10-11,15H2,1H3;1H
InChIKeyQMKYYYZIDYZELK-UHFFFAOYSA-N
MW271.79 g/mol
LogP3.23
Rot. Bonds7

About pentyl 3-amino-3-phenylpropanoate;hydrochloride

pentyl 3-amino-3-phenylpropanoate;hydrochloride (PubChem CID 3071047) has the molecular formula C14H22ClNO2 and a molecular weight of 271.79 g/mol. Its IUPAC name is pentyl 3-amino-3-phenylpropanoate;hydrochloride.

Molecular Properties

Compound Namepentyl 3-amino-3-phenylpropanoate;hydrochloride
PubChem CID3071047
Molecular FormulaC14H22ClNO2
Molecular Weight271.79 g/mol
Exact Mass271.13
IUPAC Namepentyl 3-amino-3-phenylpropanoate;hydrochloride
SMILESCCCCCOC(=O)CC(N)c1ccccc1.Cl
InChIInChI=1S/C14H21NO2.ClH/c1-2-3-7-10-17-14(16)11-13(15)12-8-5-4-6-9-12;/h4-6,8-9,13H,2-3,7,10-11,15H2,1H3;1H
InChIKeyQMKYYYZIDYZELK-UHFFFAOYSA-N
XLogP3.23
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.79
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

diundecyl 2-phenylbutanedioate
CID 101304510
didodecyl 2-phenylbutanedioate
CID 101304511
octyl 4-amino-3-phenylbutanoate
CID 69403918
dihexyl 2-phenylpropanedioate
CID 19931020
pentyl (2S)-2-phenylpropanoate
CID 70845237
pentyl (2R)-2-hydroxy-2-phenylacetate
CID 67071786
(3S)-5-butoxy-5-oxo-3-phenylpentanoic acid
CID 45116505
ethyl 3-amino-3-(4-butoxyphenyl)propanoate
CID 4715172
butyl 3-ethoxy-3-phenylpropanoate
CID 174751774
2-pentoxy-1-phenylethanamine
CID 43275081
octyl 4-cyano-3,4-diphenylbutanoate
CID 12835019
dodecyl 2-phenyl-2-sulfanylacetate
CID 22981929

Frequently Asked Questions

What is the IUPAC name of pentyl 3-amino-3-phenylpropanoate;hydrochloride?
The IUPAC name of pentyl 3-amino-3-phenylpropanoate;hydrochloride (CID 3071047) is pentyl 3-amino-3-phenylpropanoate;hydrochloride.
What is the SMILES notation for pentyl 3-amino-3-phenylpropanoate;hydrochloride?
The canonical SMILES for pentyl 3-amino-3-phenylpropanoate;hydrochloride is CCCCCOC(=O)CC(N)c1ccccc1.Cl.
What is the InChIKey of pentyl 3-amino-3-phenylpropanoate;hydrochloride?
The InChIKey is QMKYYYZIDYZELK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2.ClH/c1-2-3-7-10-17-14(16)11-13(15)12-8-5-4-6-9-12;/h4-6,8-9,13H,2-3,7,10-11,15H2,1H3;1H.
What are the key properties of pentyl 3-amino-3-phenylpropanoate;hydrochloride?
pentyl 3-amino-3-phenylpropanoate;hydrochloride has a molecular weight of 271.79 g/mol, XLogP of 3.23, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 3-amino-3-phenylpropanoate;hydrochloride is sourced from PubChem (CID 3071047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).