(4-aminophenyl) hexadecanoate

C22H37NO2 — CID 12781238

IUPAC(4-aminophenyl) hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)Oc1ccc(N)cc1
InChIInChI=1S/C22H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22(24)25-21-18-16-20(23)17-19-21/h16-19H,2-15,23H2,1H3
InChIKeyZMAALEGLEWQNKR-UHFFFAOYSA-N
MW347.54 g/mol
LogP6.66
Rot. Bonds15

About (4-aminophenyl) hexadecanoate

(4-aminophenyl) hexadecanoate (PubChem CID 12781238) has the molecular formula C22H37NO2 and a molecular weight of 347.54 g/mol. Its IUPAC name is (4-aminophenyl) hexadecanoate.

Molecular Properties

Compound Name(4-aminophenyl) hexadecanoate
PubChem CID12781238
Molecular FormulaC22H37NO2
Molecular Weight347.54 g/mol
Exact Mass347.28
IUPAC Name(4-aminophenyl) hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)Oc1ccc(N)cc1
InChIInChI=1S/C22H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22(24)25-21-18-16-20(23)17-19-21/h16-19H,2-15,23H2,1H3
InChIKeyZMAALEGLEWQNKR-UHFFFAOYSA-N
XLogP6.66
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.54
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-(4-octanoyloxyphenyl)phenyl] octanoate
CID 100963923
[4-(4-heptanoyloxyphenyl)phenyl] heptanoate
CID 100963922
(4-aminophenyl) 6-(4-aminophenoxy)hexanoate
CID 86294322
phenyl hexapentacontanoate
CID 139682998
phenyl hexacosanoate
CID 23321598
phenyl tridecanoate
CID 54389784
phenyl dopentacontanoate
CID 139682818
phenyl triacontanoate
CID 54018873
4-aminophenol;(4-aminophenyl) octanoate;4-iminocyclohexa-2,5-dien-1-one
CID 160992934
[4-(2-amino-1-hydroxyethyl)phenyl] decanoate
CID 121284555
[4-(4-octanoyloxyphenyl)sulfanylphenyl] octanoate
CID 4080798
(4-hydroxysulfanyloxyphenyl) nonanoate
CID 166654387

Frequently Asked Questions

What is the IUPAC name of (4-aminophenyl) hexadecanoate?
The IUPAC name of (4-aminophenyl) hexadecanoate (CID 12781238) is (4-aminophenyl) hexadecanoate.
What is the SMILES notation for (4-aminophenyl) hexadecanoate?
The canonical SMILES for (4-aminophenyl) hexadecanoate is CCCCCCCCCCCCCCCC(=O)Oc1ccc(N)cc1.
What is the InChIKey of (4-aminophenyl) hexadecanoate?
The InChIKey is ZMAALEGLEWQNKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22(24)25-21-18-16-20(23)17-19-21/h16-19H,2-15,23H2,1H3.
What are the key properties of (4-aminophenyl) hexadecanoate?
(4-aminophenyl) hexadecanoate has a molecular weight of 347.54 g/mol, XLogP of 6.66, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-aminophenyl) hexadecanoate is sourced from PubChem (CID 12781238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).