hexyl 4-amino-4-phenylbutanoate;hydrochloride

C16H26ClNO2 — CID 3071073

IUPAChexyl 4-amino-4-phenylbutanoate;hydrochloride
SMILESCCCCCCOC(=O)CCC(N)c1ccccc1.Cl
InChIInChI=1S/C16H25NO2.ClH/c1-2-3-4-8-13-19-16(18)12-11-15(17)14-9-6-5-7-10-14;/h5-7,9-10,15H,2-4,8,11-13,17H2,1H3;1H
InChIKeyKOLMGFYKKQZWFX-UHFFFAOYSA-N
MW299.84 g/mol
LogP4.01
Rot. Bonds9

About hexyl 4-amino-4-phenylbutanoate;hydrochloride

hexyl 4-amino-4-phenylbutanoate;hydrochloride (PubChem CID 3071073) has the molecular formula C16H26ClNO2 and a molecular weight of 299.84 g/mol. Its IUPAC name is hexyl 4-amino-4-phenylbutanoate;hydrochloride.

Molecular Properties

Compound Namehexyl 4-amino-4-phenylbutanoate;hydrochloride
PubChem CID3071073
Molecular FormulaC16H26ClNO2
Molecular Weight299.84 g/mol
Exact Mass299.17
IUPAC Namehexyl 4-amino-4-phenylbutanoate;hydrochloride
SMILESCCCCCCOC(=O)CCC(N)c1ccccc1.Cl
InChIInChI=1S/C16H25NO2.ClH/c1-2-3-4-8-13-19-16(18)12-11-15(17)14-9-6-5-7-10-14;/h5-7,9-10,15H,2-4,8,11-13,17H2,1H3;1H
InChIKeyKOLMGFYKKQZWFX-UHFFFAOYSA-N
XLogP4.01
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.84
LogP ≤ 54.01
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

Methyl L-phenylalaninate hydrochloride
CID 75736
Ethyl 3-phenyl-DL-alaninate
CID 102688
L-Phenylalanine, methyl ester
CID 736234
Methyl phenylglycine
CID 117324
(R)-Methyl 2-amino-3-phenylpropanoate
CID 853474
Methyl 3-amino-3-phenylpropionate
CID 2755328
Methyl 3-phenyl-DL-alaninate hydrochloride
CID 3084017
tert-butyl (2S)-2-amino-3-phenylpropanoate
CID 6931633
L-Phenylalanine, 1,1-dimethylethyl ester, hydrochloride (1:1)
CID 11459563
DL-Phenylalanine, methyl ester
CID 75737
4-Amino-4-phenylbutanoic acid
CID 13893
Methyl (R)-aminophenylacetate
CID 90514

Frequently Asked Questions

What is the IUPAC name of hexyl 4-amino-4-phenylbutanoate;hydrochloride?
The IUPAC name of hexyl 4-amino-4-phenylbutanoate;hydrochloride (CID 3071073) is hexyl 4-amino-4-phenylbutanoate;hydrochloride.
What is the SMILES notation for hexyl 4-amino-4-phenylbutanoate;hydrochloride?
The canonical SMILES for hexyl 4-amino-4-phenylbutanoate;hydrochloride is CCCCCCOC(=O)CCC(N)c1ccccc1.Cl.
What is the InChIKey of hexyl 4-amino-4-phenylbutanoate;hydrochloride?
The InChIKey is KOLMGFYKKQZWFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO2.ClH/c1-2-3-4-8-13-19-16(18)12-11-15(17)14-9-6-5-7-10-14;/h5-7,9-10,15H,2-4,8,11-13,17H2,1H3;1H.
What are the key properties of hexyl 4-amino-4-phenylbutanoate;hydrochloride?
hexyl 4-amino-4-phenylbutanoate;hydrochloride has a molecular weight of 299.84 g/mol, XLogP of 4.01, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 4-amino-4-phenylbutanoate;hydrochloride is sourced from PubChem (CID 3071073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).