3-(N-hexadecylanilino)phenol

C28H43NO — CID 21083116

IUPAC3-(N-hexadecylanilino)phenol
SMILESCCCCCCCCCCCCCCCCN(c1ccccc1)c1cccc(O)c1
InChIInChI=1S/C28H43NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-24-29(26-20-16-15-17-21-26)27-22-19-23-28(30)25-27/h15-17,19-23,25,30H,2-14,18,24H2,1H3
InChIKeyUZYLEPADVRPWSM-UHFFFAOYSA-N
MW409.66 g/mol
LogP9.01
Rot. Bonds17

About 3-(N-hexadecylanilino)phenol

3-(N-hexadecylanilino)phenol (PubChem CID 21083116) has the molecular formula C28H43NO and a molecular weight of 409.66 g/mol. Its IUPAC name is 3-(N-hexadecylanilino)phenol.

Molecular Properties

Compound Name3-(N-hexadecylanilino)phenol
PubChem CID21083116
Molecular FormulaC28H43NO
Molecular Weight409.66 g/mol
Exact Mass409.33
IUPAC Name3-(N-hexadecylanilino)phenol
SMILESCCCCCCCCCCCCCCCCN(c1ccccc1)c1cccc(O)c1
InChIInChI=1S/C28H43NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-24-29(26-20-16-15-17-21-26)27-22-19-23-28(30)25-27/h15-17,19-23,25,30H,2-14,18,24H2,1H3
InChIKeyUZYLEPADVRPWSM-UHFFFAOYSA-N
XLogP9.01
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.66
LogP ≤ 59.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

butane;N-octyl-N-phenylaniline
CID 175431375
3-(dioctylamino)phenol
CID 15734569
benzene;N-octyl-N-phenylnaphthalen-2-amine
CID 174859594
N-butyl-N-phenylaniline;hydrobromide
CID 70419495
N-hexyl-N-phenylthiophen-3-amine
CID 118311453
N-butyl-3-chloro-N-phenylaniline
CID 23348476
dodecane;phenol
CID 157210063
naphthalen-1-amine;N-nonyl-N-phenylaniline
CID 174946941
3-[butan-2-yl(butyl)amino]phenol
CID 67927782
N,N-dioctyloctan-1-amine;3-methylphenol
CID 174801839
4-methoxy-N-pentyl-N-phenylaniline
CID 174868120
2-chloro-4-N,6-N-didodecyl-4-N,6-N-diphenylpyrimidine-4,6-diamine
CID 154412006

Frequently Asked Questions

What is the IUPAC name of 3-(N-hexadecylanilino)phenol?
The IUPAC name of 3-(N-hexadecylanilino)phenol (CID 21083116) is 3-(N-hexadecylanilino)phenol.
What is the SMILES notation for 3-(N-hexadecylanilino)phenol?
The canonical SMILES for 3-(N-hexadecylanilino)phenol is CCCCCCCCCCCCCCCCN(c1ccccc1)c1cccc(O)c1.
What is the InChIKey of 3-(N-hexadecylanilino)phenol?
The InChIKey is UZYLEPADVRPWSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H43NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-24-29(26-20-16-15-17-21-26)27-22-19-23-28(30)25-27/h15-17,19-23,25,30H,2-14,18,24H2,1H3.
What are the key properties of 3-(N-hexadecylanilino)phenol?
3-(N-hexadecylanilino)phenol has a molecular weight of 409.66 g/mol, XLogP of 9.01, 17 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-hexadecylanilino)phenol is sourced from PubChem (CID 21083116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).