methyl 2-amino-4-(4-octylphenyl)butanoate;hydrochloride

C19H32ClNO2 — CID 22618877

IUPACmethyl 2-amino-4-(4-octylphenyl)butanoate;hydrochloride
SMILESCCCCCCCCc1ccc(CCC(N)C(=O)OC)cc1.Cl
InChIInChI=1S/C19H31NO2.ClH/c1-3-4-5-6-7-8-9-16-10-12-17(13-11-16)14-15-18(20)19(21)22-2;/h10-13,18H,3-9,14-15,20H2,1-2H3;1H
InChIKeyVRPMFNCKAGHALO-UHFFFAOYSA-N
MW341.92 g/mol
LogP4.44
Rot. Bonds11

About methyl 2-amino-4-(4-octylphenyl)butanoate;hydrochloride

methyl 2-amino-4-(4-octylphenyl)butanoate;hydrochloride (PubChem CID 22618877) has the molecular formula C19H32ClNO2 and a molecular weight of 341.92 g/mol. Its IUPAC name is methyl 2-amino-4-(4-octylphenyl)butanoate;hydrochloride.

Molecular Properties

Compound Namemethyl 2-amino-4-(4-octylphenyl)butanoate;hydrochloride
PubChem CID22618877
Molecular FormulaC19H32ClNO2
Molecular Weight341.92 g/mol
Exact Mass341.21
IUPAC Namemethyl 2-amino-4-(4-octylphenyl)butanoate;hydrochloride
SMILESCCCCCCCCc1ccc(CCC(N)C(=O)OC)cc1.Cl
InChIInChI=1S/C19H31NO2.ClH/c1-3-4-5-6-7-8-9-16-10-12-17(13-11-16)14-15-18(20)19(21)22-2;/h10-13,18H,3-9,14-15,20H2,1-2H3;1H
InChIKeyVRPMFNCKAGHALO-UHFFFAOYSA-N
XLogP4.44
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.92
LogP ≤ 54.44
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 2-amino-4-(4-propylphenyl)butanoate
CID 116851455
methyl (2S)-2-amino-4-(4-methoxyphenyl)butanoate
CID 171935110
(2R)-2-amino-4-hydroxy-N-(4-octylphenyl)butanamide
CID 45254608
2-amino-4-hydroxy-N-(4-octylphenyl)butanamide
CID 45483181
methyl (2S)-2-amino-4-phenylbutanoate
CID 10867190
methyl (2S)-2-aminotridecanoate
CID 88583666
methyl 2-aminononadecanoate
CID 140839745
methyl 2-aminoheptadecanoate
CID 140839752
methyl 2-amino-6-phenylhexanoate
CID 76830671
methyl (2R)-2-amino-5-phenylpentanoate;hydrochloride
CID 137346959
4-amino-6-hydroxy-1-(4-octylphenyl)hexan-3-one
CID 58507002
heptyl (2S)-2-amino-4-phenylbutanoate
CID 104983534

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-4-(4-octylphenyl)butanoate;hydrochloride?
The IUPAC name of methyl 2-amino-4-(4-octylphenyl)butanoate;hydrochloride (CID 22618877) is methyl 2-amino-4-(4-octylphenyl)butanoate;hydrochloride.
What is the SMILES notation for methyl 2-amino-4-(4-octylphenyl)butanoate;hydrochloride?
The canonical SMILES for methyl 2-amino-4-(4-octylphenyl)butanoate;hydrochloride is CCCCCCCCc1ccc(CCC(N)C(=O)OC)cc1.Cl.
What is the InChIKey of methyl 2-amino-4-(4-octylphenyl)butanoate;hydrochloride?
The InChIKey is VRPMFNCKAGHALO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31NO2.ClH/c1-3-4-5-6-7-8-9-16-10-12-17(13-11-16)14-15-18(20)19(21)22-2;/h10-13,18H,3-9,14-15,20H2,1-2H3;1H.
What are the key properties of methyl 2-amino-4-(4-octylphenyl)butanoate;hydrochloride?
methyl 2-amino-4-(4-octylphenyl)butanoate;hydrochloride has a molecular weight of 341.92 g/mol, XLogP of 4.44, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-4-(4-octylphenyl)butanoate;hydrochloride is sourced from PubChem (CID 22618877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).