hexadecyl 4-amino-3-methoxybenzoate

C24H41NO3 — CID 154161759

IUPAChexadecyl 4-amino-3-methoxybenzoate
SMILESCCCCCCCCCCCCCCCCOC(=O)c1ccc(N)c(OC)c1
InChIInChI=1S/C24H41NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-28-24(26)21-17-18-22(25)23(20-21)27-2/h17-18,20H,3-16,19,25H2,1-2H3
InChIKeyXXDVYSDRQSOJJW-UHFFFAOYSA-N
MW391.60 g/mol
LogP6.92
Rot. Bonds17

About hexadecyl 4-amino-3-methoxybenzoate

hexadecyl 4-amino-3-methoxybenzoate (PubChem CID 154161759) has the molecular formula C24H41NO3 and a molecular weight of 391.60 g/mol. Its IUPAC name is hexadecyl 4-amino-3-methoxybenzoate.

Molecular Properties

Compound Namehexadecyl 4-amino-3-methoxybenzoate
PubChem CID154161759
Molecular FormulaC24H41NO3
Molecular Weight391.60 g/mol
Exact Mass391.31
IUPAC Namehexadecyl 4-amino-3-methoxybenzoate
SMILESCCCCCCCCCCCCCCCCOC(=O)c1ccc(N)c(OC)c1
InChIInChI=1S/C24H41NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-28-24(26)21-17-18-22(25)23(20-21)27-2/h17-18,20H,3-16,19,25H2,1-2H3
InChIKeyXXDVYSDRQSOJJW-UHFFFAOYSA-N
XLogP6.92
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.60
LogP ≤ 56.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

hexyl 3-amino-4-methoxybenzoate
CID 61310261
2-butoxyethyl 4-amino-3-methoxybenzoate
CID 104783923
methyl 4-amino-3-octoxybenzoate
CID 15434652
methyl 4-amino-3-nonoxybenzoate
CID 43380216
6-methoxyhexyl 3-methoxy-4-pentoxybenzoate
CID 90138665
6-methoxyhexyl 4-hexoxy-3-methoxybenzoate
CID 121336036
hexyl 3-hydroxy-4-methoxybenzoate
CID 3035997
dodecyl 4-methoxy-3-methylbenzoate
CID 54385488
nonyl 4-amino-3-methylbenzoate
CID 63450150
6-hydroxyhexyl 3-methoxy-4-pentoxybenzoate
CID 126732916
propyl 3-methoxy-4-pentoxybenzoate
CID 82186336
octyl 3,4,5-trimethoxybenzoate
CID 54343365

Frequently Asked Questions

What is the IUPAC name of hexadecyl 4-amino-3-methoxybenzoate?
The IUPAC name of hexadecyl 4-amino-3-methoxybenzoate (CID 154161759) is hexadecyl 4-amino-3-methoxybenzoate.
What is the SMILES notation for hexadecyl 4-amino-3-methoxybenzoate?
The canonical SMILES for hexadecyl 4-amino-3-methoxybenzoate is CCCCCCCCCCCCCCCCOC(=O)c1ccc(N)c(OC)c1.
What is the InChIKey of hexadecyl 4-amino-3-methoxybenzoate?
The InChIKey is XXDVYSDRQSOJJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H41NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-28-24(26)21-17-18-22(25)23(20-21)27-2/h17-18,20H,3-16,19,25H2,1-2H3.
What are the key properties of hexadecyl 4-amino-3-methoxybenzoate?
hexadecyl 4-amino-3-methoxybenzoate has a molecular weight of 391.60 g/mol, XLogP of 6.92, 17 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecyl 4-amino-3-methoxybenzoate is sourced from PubChem (CID 154161759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).