hexadecyl 3-amino-4-propan-2-yloxybenzoate

C26H45NO3 — CID 15475975

IUPAChexadecyl 3-amino-4-propan-2-yloxybenzoate
SMILESCCCCCCCCCCCCCCCCOC(=O)c1ccc(OC(C)C)c(N)c1
InChIInChI=1S/C26H45NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-29-26(28)23-18-19-25(24(27)21-23)30-22(2)3/h18-19,21-22H,4-17,20,27H2,1-3H3
InChIKeyPTYHPOBRZDGZNH-UHFFFAOYSA-N
MW419.65 g/mol
LogP7.69
Rot. Bonds18

About hexadecyl 3-amino-4-propan-2-yloxybenzoate

hexadecyl 3-amino-4-propan-2-yloxybenzoate (PubChem CID 15475975) has the molecular formula C26H45NO3 and a molecular weight of 419.65 g/mol. Its IUPAC name is hexadecyl 3-amino-4-propan-2-yloxybenzoate.

Molecular Properties

Compound Namehexadecyl 3-amino-4-propan-2-yloxybenzoate
PubChem CID15475975
Molecular FormulaC26H45NO3
Molecular Weight419.65 g/mol
Exact Mass419.34
IUPAC Namehexadecyl 3-amino-4-propan-2-yloxybenzoate
SMILESCCCCCCCCCCCCCCCCOC(=O)c1ccc(OC(C)C)c(N)c1
InChIInChI=1S/C26H45NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-29-26(28)23-18-19-25(24(27)21-23)30-22(2)3/h18-19,21-22H,4-17,20,27H2,1-3H3
InChIKeyPTYHPOBRZDGZNH-UHFFFAOYSA-N
XLogP7.69
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.65
LogP ≤ 57.69
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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Frequently Asked Questions

What is the IUPAC name of hexadecyl 3-amino-4-propan-2-yloxybenzoate?
The IUPAC name of hexadecyl 3-amino-4-propan-2-yloxybenzoate (CID 15475975) is hexadecyl 3-amino-4-propan-2-yloxybenzoate.
What is the SMILES notation for hexadecyl 3-amino-4-propan-2-yloxybenzoate?
The canonical SMILES for hexadecyl 3-amino-4-propan-2-yloxybenzoate is CCCCCCCCCCCCCCCCOC(=O)c1ccc(OC(C)C)c(N)c1.
What is the InChIKey of hexadecyl 3-amino-4-propan-2-yloxybenzoate?
The InChIKey is PTYHPOBRZDGZNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H45NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-29-26(28)23-18-19-25(24(27)21-23)30-22(2)3/h18-19,21-22H,4-17,20,27H2,1-3H3.
What are the key properties of hexadecyl 3-amino-4-propan-2-yloxybenzoate?
hexadecyl 3-amino-4-propan-2-yloxybenzoate has a molecular weight of 419.65 g/mol, XLogP of 7.69, 18 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecyl 3-amino-4-propan-2-yloxybenzoate is sourced from PubChem (CID 15475975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).