2-[(3,5-dibromocyclooctyl)amino]-1-(2,5-dichlorophenyl)ethanol

C16H21Br2Cl2NO — CID 70463387

IUPAC2-[(3,5-dibromocyclooctyl)amino]-1-(2,5-dichlorophenyl)ethanol
SMILESOC(CNC1CCCC(Br)CC(Br)C1)c1cc(Cl)ccc1Cl
InChIInChI=1S/C16H21Br2Cl2NO/c17-10-2-1-3-13(7-11(18)6-10)21-9-16(22)14-8-12(19)4-5-15(14)20/h4-5,8,10-11,13,16,21-22H,1-3,6-7,9H2
InChIKeyXWISIKODQYPBLE-UHFFFAOYSA-N
MW474.06 g/mol
LogP5.48
Rot. Bonds4

About 2-[(3,5-dibromocyclooctyl)amino]-1-(2,5-dichlorophenyl)ethanol

2-[(3,5-dibromocyclooctyl)amino]-1-(2,5-dichlorophenyl)ethanol (PubChem CID 70463387) has the molecular formula C16H21Br2Cl2NO and a molecular weight of 474.06 g/mol. Its IUPAC name is 2-[(3,5-dibromocyclooctyl)amino]-1-(2,5-dichlorophenyl)ethanol.

Molecular Properties

Compound Name2-[(3,5-dibromocyclooctyl)amino]-1-(2,5-dichlorophenyl)ethanol
PubChem CID70463387
Molecular FormulaC16H21Br2Cl2NO
Molecular Weight474.06 g/mol
Exact Mass470.94
IUPAC Name2-[(3,5-dibromocyclooctyl)amino]-1-(2,5-dichlorophenyl)ethanol
SMILESOC(CNC1CCCC(Br)CC(Br)C1)c1cc(Cl)ccc1Cl
InChIInChI=1S/C16H21Br2Cl2NO/c17-10-2-1-3-13(7-11(18)6-10)21-9-16(22)14-8-12(19)4-5-15(14)20/h4-5,8,10-11,13,16,21-22H,1-3,6-7,9H2
InChIKeyXWISIKODQYPBLE-UHFFFAOYSA-N
XLogP5.48
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.06
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(cyclopentylmethylamino)-1-(2,5-dichlorophenyl)ethanol
CID 60900468
1-(2,5-dichlorophenyl)-2-[(2-ethylcyclohexyl)amino]ethanol
CID 63490841
1-(2,5-dichlorophenyl)-2-[(2,2-dimethyloxan-4-yl)amino]ethanol
CID 83033246
2-(cyclohexylamino)-1-(3,6-dichlorophenanthren-9-yl)ethanol
CID 90668937
(1S)-2-(cyclopentylamino)-1-(3,4-dichlorophenyl)ethanol
CID 94591374
1-(4-chlorophenyl)-2-(cycloheptylamino)ethanol
CID 60724687
2-[3-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]cyclohexyl]phenol
CID 54070827
1-(2,5-dichlorophenyl)-2-(3,5-dimethylanilino)ethanol
CID 60899526
2-cyclopentylsulfanyl-1-(2,5-dichlorophenyl)ethanol
CID 60981166
2-amino-1-(2,5-dichlorophenyl)ethanol
CID 18628108
1-(cyclobutylamino)-3-(2,4-dichlorophenoxy)propan-2-ol
CID 62413983
(R)-cyclobutyl-(2,5-dichlorophenyl)methanamine
CID 130055186

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dibromocyclooctyl)amino]-1-(2,5-dichlorophenyl)ethanol?
The IUPAC name of 2-[(3,5-dibromocyclooctyl)amino]-1-(2,5-dichlorophenyl)ethanol (CID 70463387) is 2-[(3,5-dibromocyclooctyl)amino]-1-(2,5-dichlorophenyl)ethanol.
What is the SMILES notation for 2-[(3,5-dibromocyclooctyl)amino]-1-(2,5-dichlorophenyl)ethanol?
The canonical SMILES for 2-[(3,5-dibromocyclooctyl)amino]-1-(2,5-dichlorophenyl)ethanol is OC(CNC1CCCC(Br)CC(Br)C1)c1cc(Cl)ccc1Cl.
What is the InChIKey of 2-[(3,5-dibromocyclooctyl)amino]-1-(2,5-dichlorophenyl)ethanol?
The InChIKey is XWISIKODQYPBLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21Br2Cl2NO/c17-10-2-1-3-13(7-11(18)6-10)21-9-16(22)14-8-12(19)4-5-15(14)20/h4-5,8,10-11,13,16,21-22H,1-3,6-7,9H2.
What are the key properties of 2-[(3,5-dibromocyclooctyl)amino]-1-(2,5-dichlorophenyl)ethanol?
2-[(3,5-dibromocyclooctyl)amino]-1-(2,5-dichlorophenyl)ethanol has a molecular weight of 474.06 g/mol, XLogP of 5.48, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dibromocyclooctyl)amino]-1-(2,5-dichlorophenyl)ethanol is sourced from PubChem (CID 70463387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).