2,3-bis(octylamino)phenol

C22H40N2O — CID 67224440

IUPAC2,3-bis(octylamino)phenol
SMILESCCCCCCCCNc1cccc(O)c1NCCCCCCCC
InChIInChI=1S/C22H40N2O/c1-3-5-7-9-11-13-18-23-20-16-15-17-21(25)22(20)24-19-14-12-10-8-6-4-2/h15-17,23-25H,3-14,18-19H2,1-2H3
InChIKeyFKUVILRZSFPJNF-UHFFFAOYSA-N
MW348.57 g/mol
LogP6.94
Rot. Bonds16

About 2,3-bis(octylamino)phenol

2,3-bis(octylamino)phenol (PubChem CID 67224440) has the molecular formula C22H40N2O and a molecular weight of 348.57 g/mol. Its IUPAC name is 2,3-bis(octylamino)phenol.

Molecular Properties

Compound Name2,3-bis(octylamino)phenol
PubChem CID67224440
Molecular FormulaC22H40N2O
Molecular Weight348.57 g/mol
Exact Mass348.31
IUPAC Name2,3-bis(octylamino)phenol
SMILESCCCCCCCCNc1cccc(O)c1NCCCCCCCC
InChIInChI=1S/C22H40N2O/c1-3-5-7-9-11-13-18-23-20-16-15-17-21(25)22(20)24-19-14-12-10-8-6-4-2/h15-17,23-25H,3-14,18-19H2,1-2H3
InChIKeyFKUVILRZSFPJNF-UHFFFAOYSA-N
XLogP6.94
TPSA44.29 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.57
LogP ≤ 56.94
H-Bond Donors ≤ 53
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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Related Compounds

2-(hexadecylamino)phenol
CID 154256819
5-(dodecylamino)naphthalen-1-ol
CID 11438841
2,3-bis(3-propoxypropylamino)phenol
CID 155229194
1-N,2-N-di(nonyl)benzene-1,2-diamine
CID 141284626
N-nonylnaphthalen-1-amine
CID 63488249
N-icosylnaphthalen-1-amine
CID 53260207
2-(octadecylamino)-6-phenylphenol
CID 138395030
2,6-dibromo-N-decylaniline
CID 107599083
2,6-diethyl-N-octylaniline
CID 63491055
3-chloro-2-methyl-N-octylaniline
CID 43129192
3-(butylamino)-2-(dimethylamino)phenol
CID 54044489
3-fluoro-2-methyl-N-octylaniline
CID 55191614

Frequently Asked Questions

What is the IUPAC name of 2,3-bis(octylamino)phenol?
The IUPAC name of 2,3-bis(octylamino)phenol (CID 67224440) is 2,3-bis(octylamino)phenol.
What is the SMILES notation for 2,3-bis(octylamino)phenol?
The canonical SMILES for 2,3-bis(octylamino)phenol is CCCCCCCCNc1cccc(O)c1NCCCCCCCC.
What is the InChIKey of 2,3-bis(octylamino)phenol?
The InChIKey is FKUVILRZSFPJNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40N2O/c1-3-5-7-9-11-13-18-23-20-16-15-17-21(25)22(20)24-19-14-12-10-8-6-4-2/h15-17,23-25H,3-14,18-19H2,1-2H3.
What are the key properties of 2,3-bis(octylamino)phenol?
2,3-bis(octylamino)phenol has a molecular weight of 348.57 g/mol, XLogP of 6.94, 16 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(octylamino)phenol is sourced from PubChem (CID 67224440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).