3-amino-2-pentadecylphenol

C21H37NO — CID 154185081

IUPAC3-amino-2-pentadecylphenol
SMILESCCCCCCCCCCCCCCCc1c(N)cccc1O
InChIInChI=1S/C21H37NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-20(22)17-15-18-21(19)23/h15,17-18,23H,2-14,16,22H2,1H3
InChIKeyHPMPKNHKVZVJPG-UHFFFAOYSA-N
MW319.53 g/mol
LogP6.61
Rot. Bonds14

About 3-amino-2-pentadecylphenol

3-amino-2-pentadecylphenol (PubChem CID 154185081) has the molecular formula C21H37NO and a molecular weight of 319.53 g/mol. Its IUPAC name is 3-amino-2-pentadecylphenol.

Molecular Properties

Compound Name3-amino-2-pentadecylphenol
PubChem CID154185081
Molecular FormulaC21H37NO
Molecular Weight319.53 g/mol
Exact Mass319.29
IUPAC Name3-amino-2-pentadecylphenol
SMILESCCCCCCCCCCCCCCCc1c(N)cccc1O
InChIInChI=1S/C21H37NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-20(22)17-15-18-21(19)23/h15,17-18,23H,2-14,16,22H2,1H3
InChIKeyHPMPKNHKVZVJPG-UHFFFAOYSA-N
XLogP6.61
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.53
LogP ≤ 56.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 3-amino-2-pentadecylphenol?
The IUPAC name of 3-amino-2-pentadecylphenol (CID 154185081) is 3-amino-2-pentadecylphenol.
What is the SMILES notation for 3-amino-2-pentadecylphenol?
The canonical SMILES for 3-amino-2-pentadecylphenol is CCCCCCCCCCCCCCCc1c(N)cccc1O.
What is the InChIKey of 3-amino-2-pentadecylphenol?
The InChIKey is HPMPKNHKVZVJPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-20(22)17-15-18-21(19)23/h15,17-18,23H,2-14,16,22H2,1H3.
What are the key properties of 3-amino-2-pentadecylphenol?
3-amino-2-pentadecylphenol has a molecular weight of 319.53 g/mol, XLogP of 6.61, 14 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-pentadecylphenol is sourced from PubChem (CID 154185081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).