2-(dioctadecylamino)phenol

C42H79NO — CID 67178725

IUPAC2-(dioctadecylamino)phenol
SMILESCCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCC)c1ccccc1O
InChIInChI=1S/C42H79NO/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35-39-43(41-37-33-34-38-42(41)44)40-36-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33-34,37-38,44H,3-32,35-36,39-40H2,1-2H3
InChIKeyIYBXNXQGHYXIRN-UHFFFAOYSA-N
MW614.10 g/mol
LogP14.72
Rot. Bonds35

About 2-(dioctadecylamino)phenol

2-(dioctadecylamino)phenol (PubChem CID 67178725) has the molecular formula C42H79NO and a molecular weight of 614.10 g/mol. Its IUPAC name is 2-(dioctadecylamino)phenol.

Molecular Properties

Compound Name2-(dioctadecylamino)phenol
PubChem CID67178725
Molecular FormulaC42H79NO
Molecular Weight614.10 g/mol
Exact Mass613.62
IUPAC Name2-(dioctadecylamino)phenol
SMILESCCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCC)c1ccccc1O
InChIInChI=1S/C42H79NO/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35-39-43(41-37-33-34-38-42(41)44)40-36-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33-34,37-38,44H,3-32,35-36,39-40H2,1-2H3
InChIKeyIYBXNXQGHYXIRN-UHFFFAOYSA-N
XLogP14.72
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds35
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.10
LogP ≤ 514.72
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

2,3-bis(dipentylamino)phenol
CID 67225665
2-[amino(hexyl)amino]phenol
CID 175507997
2-chloro-N,N-dihexylaniline
CID 139723528
2-methoxy-N,N-di(pentadecyl)aniline
CID 139723453
N,N-dihexyl-2-methoxyaniline
CID 59373144
2-N-nonyl-2-N-propylbenzene-1,2-diamine
CID 63532032
N,N-di(nonyl)aniline
CID 22637953
N-heptyl-N-pentylaniline
CID 154378615
N,N-diheptyl-2-nitroaniline
CID 139722585
N,N-dioctadecyl-2-phenoxyaniline
CID 139724057
2-nitro-N,N-dioctylaniline
CID 138786720
N,N-dioctyl-2-phenoxyaniline
CID 139723274

Frequently Asked Questions

What is the IUPAC name of 2-(dioctadecylamino)phenol?
The IUPAC name of 2-(dioctadecylamino)phenol (CID 67178725) is 2-(dioctadecylamino)phenol.
What is the SMILES notation for 2-(dioctadecylamino)phenol?
The canonical SMILES for 2-(dioctadecylamino)phenol is CCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCC)c1ccccc1O.
What is the InChIKey of 2-(dioctadecylamino)phenol?
The InChIKey is IYBXNXQGHYXIRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H79NO/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35-39-43(41-37-33-34-38-42(41)44)40-36-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33-34,37-38,44H,3-32,35-36,39-40H2,1-2H3.
What are the key properties of 2-(dioctadecylamino)phenol?
2-(dioctadecylamino)phenol has a molecular weight of 614.10 g/mol, XLogP of 14.72, 35 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dioctadecylamino)phenol is sourced from PubChem (CID 67178725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).