4-(3-heptadecylanilino)phenol

C29H45NO — CID 101298463

IUPAC4-(3-heptadecylanilino)phenol
SMILESCCCCCCCCCCCCCCCCCc1cccc(Nc2ccc(O)cc2)c1
InChIInChI=1S/C29H45NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-26-19-17-20-28(25-26)30-27-21-23-29(31)24-22-27/h17,19-25,30-31H,2-16,18H2,1H3
InChIKeyTYLIQGOAKSHHGD-UHFFFAOYSA-N
MW423.69 g/mol
LogP9.55
Rot. Bonds18

About 4-(3-heptadecylanilino)phenol

4-(3-heptadecylanilino)phenol (PubChem CID 101298463) has the molecular formula C29H45NO and a molecular weight of 423.69 g/mol. Its IUPAC name is 4-(3-heptadecylanilino)phenol.

Molecular Properties

Compound Name4-(3-heptadecylanilino)phenol
PubChem CID101298463
Molecular FormulaC29H45NO
Molecular Weight423.69 g/mol
Exact Mass423.35
IUPAC Name4-(3-heptadecylanilino)phenol
SMILESCCCCCCCCCCCCCCCCCc1cccc(Nc2ccc(O)cc2)c1
InChIInChI=1S/C29H45NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-26-19-17-20-28(25-26)30-27-21-23-29(31)24-22-27/h17,19-25,30-31H,2-16,18H2,1H3
InChIKeyTYLIQGOAKSHHGD-UHFFFAOYSA-N
XLogP9.55
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.69
LogP ≤ 59.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(3-nonylanilino)phenol
CID 101298423
4-(4-hexylanilino)phenol
CID 101298409
4-(4-decylanilino)phenol
CID 101298429
3-hentriacontylphenol
CID 101292722
3-octacosylphenol
CID 101292719
1,3-di(tetradecyl)benzene
CID 91053224
benzene-1,3-diol;4-dodecylphenol
CID 159325714
3,5-didecyl-N-(4-decylphenyl)aniline
CID 102438287
benzene-1,3-diol;4-nonylphenol
CID 159380657
(3-pentylphenyl)hydrazine
CID 70445583
N-(3-butylphenyl)-3,5-dichloroaniline
CID 91412657
4-anilino-3-octylphenol
CID 101298415

Frequently Asked Questions

What is the IUPAC name of 4-(3-heptadecylanilino)phenol?
The IUPAC name of 4-(3-heptadecylanilino)phenol (CID 101298463) is 4-(3-heptadecylanilino)phenol.
What is the SMILES notation for 4-(3-heptadecylanilino)phenol?
The canonical SMILES for 4-(3-heptadecylanilino)phenol is CCCCCCCCCCCCCCCCCc1cccc(Nc2ccc(O)cc2)c1.
What is the InChIKey of 4-(3-heptadecylanilino)phenol?
The InChIKey is TYLIQGOAKSHHGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H45NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-26-19-17-20-28(25-26)30-27-21-23-29(31)24-22-27/h17,19-25,30-31H,2-16,18H2,1H3.
What are the key properties of 4-(3-heptadecylanilino)phenol?
4-(3-heptadecylanilino)phenol has a molecular weight of 423.69 g/mol, XLogP of 9.55, 18 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-heptadecylanilino)phenol is sourced from PubChem (CID 101298463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).