1,2-bis(3-aminophenyl)hexadecan-1-one

C28H42N2O — CID 154699268

IUPAC1,2-bis(3-aminophenyl)hexadecan-1-one
SMILESCCCCCCCCCCCCCCC(C(=O)c1cccc(N)c1)c1cccc(N)c1
InChIInChI=1S/C28H42N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-20-27(23-16-14-18-25(29)21-23)28(31)24-17-15-19-26(30)22-24/h14-19,21-22,27H,2-13,20,29-30H2,1H3
InChIKeyXGDGIJGSEYORRC-UHFFFAOYSA-N
MW422.66 g/mol
LogP7.91
Rot. Bonds16

About 1,2-bis(3-aminophenyl)hexadecan-1-one

1,2-bis(3-aminophenyl)hexadecan-1-one (PubChem CID 154699268) has the molecular formula C28H42N2O and a molecular weight of 422.66 g/mol. Its IUPAC name is 1,2-bis(3-aminophenyl)hexadecan-1-one.

Molecular Properties

Compound Name1,2-bis(3-aminophenyl)hexadecan-1-one
PubChem CID154699268
Molecular FormulaC28H42N2O
Molecular Weight422.66 g/mol
Exact Mass422.33
IUPAC Name1,2-bis(3-aminophenyl)hexadecan-1-one
SMILESCCCCCCCCCCCCCCC(C(=O)c1cccc(N)c1)c1cccc(N)c1
InChIInChI=1S/C28H42N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-20-27(23-16-14-18-25(29)21-23)28(31)24-17-15-19-26(30)22-24/h14-19,21-22,27H,2-13,20,29-30H2,1H3
InChIKeyXGDGIJGSEYORRC-UHFFFAOYSA-N
XLogP7.91
TPSA69.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.66
LogP ≤ 57.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

1-(3-aminophenyl)decan-1-one
CID 116548502
1-(3-aminophenyl)undecan-1-one
CID 116548557
2-(3-aminophenyl)pentanoic acid
CID 119088607
tetradecyl 3-aminobenzoate
CID 139931873
2-(3-butyl-4-hydroxyphenyl)-1-phenyltetradecan-1-one
CID 151181486
3-amino-N,N-didecylbenzamide
CID 19389018
2-hydroxy-1-(3-methylphenyl)nonan-1-one
CID 70534540
10-hydroxy-2-phenyloctadecanoic acid
CID 67642354
2-(3-sulfanylphenyl)decanoic acid
CID 150411220
3-amino-N-hexadecylbenzamide;hydrochloride
CID 45049404
methyl 12-hydroxy-2-phenyloctadecanoate
CID 139643446
2-phenylhexadecanoyl 2-phenylhexadecanoate
CID 89240017

Frequently Asked Questions

What is the IUPAC name of 1,2-bis(3-aminophenyl)hexadecan-1-one?
The IUPAC name of 1,2-bis(3-aminophenyl)hexadecan-1-one (CID 154699268) is 1,2-bis(3-aminophenyl)hexadecan-1-one.
What is the SMILES notation for 1,2-bis(3-aminophenyl)hexadecan-1-one?
The canonical SMILES for 1,2-bis(3-aminophenyl)hexadecan-1-one is CCCCCCCCCCCCCCC(C(=O)c1cccc(N)c1)c1cccc(N)c1.
What is the InChIKey of 1,2-bis(3-aminophenyl)hexadecan-1-one?
The InChIKey is XGDGIJGSEYORRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-20-27(23-16-14-18-25(29)21-23)28(31)24-17-15-19-26(30)22-24/h14-19,21-22,27H,2-13,20,29-30H2,1H3.
What are the key properties of 1,2-bis(3-aminophenyl)hexadecan-1-one?
1,2-bis(3-aminophenyl)hexadecan-1-one has a molecular weight of 422.66 g/mol, XLogP of 7.91, 16 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis(3-aminophenyl)hexadecan-1-one is sourced from PubChem (CID 154699268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).