nonyl 2-amino-3-(4-methoxyphenyl)propanoate

C19H31NO3 — CID 5276838

IUPACnonyl 2-amino-3-(4-methoxyphenyl)propanoate
SMILESCCCCCCCCCOC(=O)C(N)Cc1ccc(OC)cc1
InChIInChI=1S/C19H31NO3/c1-3-4-5-6-7-8-9-14-23-19(21)18(20)15-16-10-12-17(22-2)13-11-16/h10-13,18H,3-9,14-15,20H2,1-2H3
InChIKeyAHUNITJWKNKVKQ-UHFFFAOYSA-N
MW321.46 g/mol
LogP3.86
Rot. Bonds12

About nonyl 2-amino-3-(4-methoxyphenyl)propanoate

nonyl 2-amino-3-(4-methoxyphenyl)propanoate (PubChem CID 5276838) has the molecular formula C19H31NO3 and a molecular weight of 321.46 g/mol. Its IUPAC name is nonyl 2-amino-3-(4-methoxyphenyl)propanoate.

Molecular Properties

Compound Namenonyl 2-amino-3-(4-methoxyphenyl)propanoate
PubChem CID5276838
Molecular FormulaC19H31NO3
Molecular Weight321.46 g/mol
Exact Mass321.23
IUPAC Namenonyl 2-amino-3-(4-methoxyphenyl)propanoate
SMILESCCCCCCCCCOC(=O)C(N)Cc1ccc(OC)cc1
InChIInChI=1S/C19H31NO3/c1-3-4-5-6-7-8-9-14-23-19(21)18(20)15-16-10-12-17(22-2)13-11-16/h10-13,18H,3-9,14-15,20H2,1-2H3
InChIKeyAHUNITJWKNKVKQ-UHFFFAOYSA-N
XLogP3.86
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.46
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of nonyl 2-amino-3-(4-methoxyphenyl)propanoate?
The IUPAC name of nonyl 2-amino-3-(4-methoxyphenyl)propanoate (CID 5276838) is nonyl 2-amino-3-(4-methoxyphenyl)propanoate.
What is the SMILES notation for nonyl 2-amino-3-(4-methoxyphenyl)propanoate?
The canonical SMILES for nonyl 2-amino-3-(4-methoxyphenyl)propanoate is CCCCCCCCCOC(=O)C(N)Cc1ccc(OC)cc1.
What is the InChIKey of nonyl 2-amino-3-(4-methoxyphenyl)propanoate?
The InChIKey is AHUNITJWKNKVKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31NO3/c1-3-4-5-6-7-8-9-14-23-19(21)18(20)15-16-10-12-17(22-2)13-11-16/h10-13,18H,3-9,14-15,20H2,1-2H3.
What are the key properties of nonyl 2-amino-3-(4-methoxyphenyl)propanoate?
nonyl 2-amino-3-(4-methoxyphenyl)propanoate has a molecular weight of 321.46 g/mol, XLogP of 3.86, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for nonyl 2-amino-3-(4-methoxyphenyl)propanoate is sourced from PubChem (CID 5276838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).