2-(dibutylamino)-1-(6,7-dichlorophenanthren-1-yl)ethanol

C24H29Cl2NO — CID 588367

IUPAC2-(dibutylamino)-1-(6,7-dichlorophenanthren-1-yl)ethanol
SMILESCCCCN(CCCC)CC(O)c1cccc2c1ccc1cc(Cl)c(Cl)cc12
InChIInChI=1S/C24H29Cl2NO/c1-3-5-12-27(13-6-4-2)16-24(28)20-9-7-8-18-19(20)11-10-17-14-22(25)23(26)15-21(17)18/h7-11,14-15,24,28H,3-6,12-13,16H2,1-2H3
InChIKeyGQLOMOUEUFLTRY-UHFFFAOYSA-N
MW418.41 g/mol
LogP7.24
Rot. Bonds9

About 2-(dibutylamino)-1-(6,7-dichlorophenanthren-1-yl)ethanol

2-(dibutylamino)-1-(6,7-dichlorophenanthren-1-yl)ethanol (PubChem CID 588367) has the molecular formula C24H29Cl2NO and a molecular weight of 418.41 g/mol. Its IUPAC name is 2-(dibutylamino)-1-(6,7-dichlorophenanthren-1-yl)ethanol.

Molecular Properties

Compound Name2-(dibutylamino)-1-(6,7-dichlorophenanthren-1-yl)ethanol
PubChem CID588367
Molecular FormulaC24H29Cl2NO
Molecular Weight418.41 g/mol
Exact Mass417.16
IUPAC Name2-(dibutylamino)-1-(6,7-dichlorophenanthren-1-yl)ethanol
SMILESCCCCN(CCCC)CC(O)c1cccc2c1ccc1cc(Cl)c(Cl)cc12
InChIInChI=1S/C24H29Cl2NO/c1-3-5-12-27(13-6-4-2)16-24(28)20-9-7-8-18-19(20)11-10-17-14-22(25)23(26)15-21(17)18/h7-11,14-15,24,28H,3-6,12-13,16H2,1-2H3
InChIKeyGQLOMOUEUFLTRY-UHFFFAOYSA-N
XLogP7.24
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.41
LogP ≤ 57.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(dibutylamino)-1-(6,7-dichlorophenanthren-1-yl)ethanol?
The IUPAC name of 2-(dibutylamino)-1-(6,7-dichlorophenanthren-1-yl)ethanol (CID 588367) is 2-(dibutylamino)-1-(6,7-dichlorophenanthren-1-yl)ethanol.
What is the SMILES notation for 2-(dibutylamino)-1-(6,7-dichlorophenanthren-1-yl)ethanol?
The canonical SMILES for 2-(dibutylamino)-1-(6,7-dichlorophenanthren-1-yl)ethanol is CCCCN(CCCC)CC(O)c1cccc2c1ccc1cc(Cl)c(Cl)cc12.
What is the InChIKey of 2-(dibutylamino)-1-(6,7-dichlorophenanthren-1-yl)ethanol?
The InChIKey is GQLOMOUEUFLTRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29Cl2NO/c1-3-5-12-27(13-6-4-2)16-24(28)20-9-7-8-18-19(20)11-10-17-14-22(25)23(26)15-21(17)18/h7-11,14-15,24,28H,3-6,12-13,16H2,1-2H3.
What are the key properties of 2-(dibutylamino)-1-(6,7-dichlorophenanthren-1-yl)ethanol?
2-(dibutylamino)-1-(6,7-dichlorophenanthren-1-yl)ethanol has a molecular weight of 418.41 g/mol, XLogP of 7.24, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dibutylamino)-1-(6,7-dichlorophenanthren-1-yl)ethanol is sourced from PubChem (CID 588367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).