4-hydroxybutyl 4-(hexadecylamino)benzoate

C27H47NO3 — CID 13019378

IUPAC4-hydroxybutyl 4-(hexadecylamino)benzoate
SMILESCCCCCCCCCCCCCCCCNc1ccc(C(=O)OCCCCO)cc1
InChIInChI=1S/C27H47NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22-28-26-20-18-25(19-21-26)27(30)31-24-17-16-23-29/h18-21,28-29H,2-17,22-24H2,1H3
InChIKeyMPWZSUAZXNSPNO-UHFFFAOYSA-N
MW433.68 g/mol
LogP7.51
Rot. Bonds21

About 4-hydroxybutyl 4-(hexadecylamino)benzoate

4-hydroxybutyl 4-(hexadecylamino)benzoate (PubChem CID 13019378) has the molecular formula C27H47NO3 and a molecular weight of 433.68 g/mol. Its IUPAC name is 4-hydroxybutyl 4-(hexadecylamino)benzoate.

Molecular Properties

Compound Name4-hydroxybutyl 4-(hexadecylamino)benzoate
PubChem CID13019378
Molecular FormulaC27H47NO3
Molecular Weight433.68 g/mol
Exact Mass433.36
IUPAC Name4-hydroxybutyl 4-(hexadecylamino)benzoate
SMILESCCCCCCCCCCCCCCCCNc1ccc(C(=O)OCCCCO)cc1
InChIInChI=1S/C27H47NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22-28-26-20-18-25(19-21-26)27(30)31-24-17-16-23-29/h18-21,28-29H,2-17,22-24H2,1H3
InChIKeyMPWZSUAZXNSPNO-UHFFFAOYSA-N
XLogP7.51
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.68
LogP ≤ 57.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-hydroxybutyl 4-[(3-ethoxy-3-oxopropyl)amino]benzoate
CID 21163287
(3-ethoxy-3-oxopropyl) 4-(hexadecylamino)benzoate
CID 23457838
2-[4-(hexadecylamino)benzoyl]oxyacetic acid
CID 13020106
(2-amino-2-oxoethyl) 4-(decylamino)benzoate
CID 23457837
ditetradecyl benzene-1,4-dicarboxylate
CID 19868359
4-O-dodecyl 1-O-hexyl benzene-1,4-dicarboxylate
CID 91724658
2-(methylamino)ethyl 4-(butylamino)benzoate
CID 129194596
butyl 3-(3-hydroxypropylamino)benzoate
CID 82096520
bis(4-hydroxybutyl) benzene-1,4-dicarboxylate
CID 11001391
[2-[4-(hexadecylamino)benzoyl]oxy-3-hydroxypropyl] 4-(hexadecylamino)benzoate
CID 13255327
2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl 4-(butylamino)benzoate
CID 71553925
9-(2-hydroxyethylamino)nonyl 4-nonoxybenzoate
CID 176548799

Frequently Asked Questions

What is the IUPAC name of 4-hydroxybutyl 4-(hexadecylamino)benzoate?
The IUPAC name of 4-hydroxybutyl 4-(hexadecylamino)benzoate (CID 13019378) is 4-hydroxybutyl 4-(hexadecylamino)benzoate.
What is the SMILES notation for 4-hydroxybutyl 4-(hexadecylamino)benzoate?
The canonical SMILES for 4-hydroxybutyl 4-(hexadecylamino)benzoate is CCCCCCCCCCCCCCCCNc1ccc(C(=O)OCCCCO)cc1.
What is the InChIKey of 4-hydroxybutyl 4-(hexadecylamino)benzoate?
The InChIKey is MPWZSUAZXNSPNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H47NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22-28-26-20-18-25(19-21-26)27(30)31-24-17-16-23-29/h18-21,28-29H,2-17,22-24H2,1H3.
What are the key properties of 4-hydroxybutyl 4-(hexadecylamino)benzoate?
4-hydroxybutyl 4-(hexadecylamino)benzoate has a molecular weight of 433.68 g/mol, XLogP of 7.51, 21 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxybutyl 4-(hexadecylamino)benzoate is sourced from PubChem (CID 13019378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).