1-[4-(hexylamino)-3-hydroxyphenyl]butan-1-one

C16H25NO2 — CID 3077698

IUPAC1-[4-(hexylamino)-3-hydroxyphenyl]butan-1-one
SMILESCCCCCCNc1ccc(C(=O)CCC)cc1O
InChIInChI=1S/C16H25NO2/c1-3-5-6-7-11-17-14-10-9-13(12-16(14)19)15(18)8-4-2/h9-10,12,17,19H,3-8,11H2,1-2H3
InChIKeyXSDQMVDMCDGBMC-UHFFFAOYSA-N
MW263.38 g/mol
LogP4.37
Rot. Bonds9

About 1-[4-(hexylamino)-3-hydroxyphenyl]butan-1-one

1-[4-(hexylamino)-3-hydroxyphenyl]butan-1-one (PubChem CID 3077698) has the molecular formula C16H25NO2 and a molecular weight of 263.38 g/mol. Its IUPAC name is 1-[4-(hexylamino)-3-hydroxyphenyl]butan-1-one.

Molecular Properties

Compound Name1-[4-(hexylamino)-3-hydroxyphenyl]butan-1-one
PubChem CID3077698
Molecular FormulaC16H25NO2
Molecular Weight263.38 g/mol
Exact Mass263.19
IUPAC Name1-[4-(hexylamino)-3-hydroxyphenyl]butan-1-one
SMILESCCCCCCNc1ccc(C(=O)CCC)cc1O
InChIInChI=1S/C16H25NO2/c1-3-5-6-7-11-17-14-10-9-13(12-16(14)19)15(18)8-4-2/h9-10,12,17,19H,3-8,11H2,1-2H3
InChIKeyXSDQMVDMCDGBMC-UHFFFAOYSA-N
XLogP4.37
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.38
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(hexylamino)-3-hydroxyphenyl]butan-1-one?
The IUPAC name of 1-[4-(hexylamino)-3-hydroxyphenyl]butan-1-one (CID 3077698) is 1-[4-(hexylamino)-3-hydroxyphenyl]butan-1-one.
What is the SMILES notation for 1-[4-(hexylamino)-3-hydroxyphenyl]butan-1-one?
The canonical SMILES for 1-[4-(hexylamino)-3-hydroxyphenyl]butan-1-one is CCCCCCNc1ccc(C(=O)CCC)cc1O.
What is the InChIKey of 1-[4-(hexylamino)-3-hydroxyphenyl]butan-1-one?
The InChIKey is XSDQMVDMCDGBMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO2/c1-3-5-6-7-11-17-14-10-9-13(12-16(14)19)15(18)8-4-2/h9-10,12,17,19H,3-8,11H2,1-2H3.
What are the key properties of 1-[4-(hexylamino)-3-hydroxyphenyl]butan-1-one?
1-[4-(hexylamino)-3-hydroxyphenyl]butan-1-one has a molecular weight of 263.38 g/mol, XLogP of 4.37, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(hexylamino)-3-hydroxyphenyl]butan-1-one is sourced from PubChem (CID 3077698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).