2-(cyclobutylamino)-1-(2,3-dichlorophenyl)ethanol;2-(2,3-dichlorophenyl)oxirane

C20H21Cl4NO2 — CID 161287021

IUPAC2-(cyclobutylamino)-1-(2,3-dichlorophenyl)ethanol;2-(2,3-dichlorophenyl)oxirane
SMILESClc1cccc(C2CO2)c1Cl.OC(CNC1CCC1)c1cccc(Cl)c1Cl
InChIInChI=1S/C12H15Cl2NO.C8H6Cl2O/c13-10-6-2-5-9(12(10)14)11(16)7-15-8-3-1-4-8;9-6-3-1-2-5(8(6)10)7-4-11-7/h2,5-6,8,11,15-16H,1,3-4,7H2;1-3,7H,4H2
InChIKeyVFVVSSVDNNKUPT-UHFFFAOYSA-N
MW449.21 g/mol
LogP6.23
Rot. Bonds5

About 2-(cyclobutylamino)-1-(2,3-dichlorophenyl)ethanol;2-(2,3-dichlorophenyl)oxirane

2-(cyclobutylamino)-1-(2,3-dichlorophenyl)ethanol;2-(2,3-dichlorophenyl)oxirane (PubChem CID 161287021) has the molecular formula C20H21Cl4NO2 and a molecular weight of 449.21 g/mol. Its IUPAC name is 2-(cyclobutylamino)-1-(2,3-dichlorophenyl)ethanol;2-(2,3-dichlorophenyl)oxirane.

Molecular Properties

Compound Name2-(cyclobutylamino)-1-(2,3-dichlorophenyl)ethanol;2-(2,3-dichlorophenyl)oxirane
PubChem CID161287021
Molecular FormulaC20H21Cl4NO2
Molecular Weight449.21 g/mol
Exact Mass447.03
IUPAC Name2-(cyclobutylamino)-1-(2,3-dichlorophenyl)ethanol;2-(2,3-dichlorophenyl)oxirane
SMILESClc1cccc(C2CO2)c1Cl.OC(CNC1CCC1)c1cccc(Cl)c1Cl
InChIInChI=1S/C12H15Cl2NO.C8H6Cl2O/c13-10-6-2-5-9(12(10)14)11(16)7-15-8-3-1-4-8;9-6-3-1-2-5(8(6)10)7-4-11-7/h2,5-6,8,11,15-16H,1,3-4,7H2;1-3,7H,4H2
InChIKeyVFVVSSVDNNKUPT-UHFFFAOYSA-N
XLogP6.23
TPSA44.79 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.21
LogP ≤ 56.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

cyclobutyl-(2,3-dichlorophenyl)methanol
CID 64986948
N-[3-(2,3-dichlorophenyl)-2-methylbutyl]cyclopropanamine
CID 81015081
1-(2-chlorophenyl)-2-[(1-methylpiperidin-4-yl)amino]ethanol
CID 60910522
(1S)-1-(2,3-dichlorophenyl)-3-(1,3-dioxan-2-yl)propan-1-ol
CID 97293217
2-(2-chlorophenyl)-3-(cyclobutylamino)propanoic acid
CID 117244167
N-[cyclobutyl-(2,3-dichlorophenyl)methyl]ethanamine
CID 64986692
1-(2-chlorophenyl)-2-[[2-(hydroxymethyl)cyclopentyl]amino]ethanol
CID 106360636
1-(2-aminophenyl)-2-(cyclopropylamino)ethanol
CID 115019176
1-(2,3-dichlorophenoxy)-3-(oxan-4-ylamino)propan-2-ol
CID 111466535
1-(2-chlorophenyl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]ethanol
CID 60908981
(1S)-2-(cyclopentylamino)-1-(3,4-dichlorophenyl)ethanol
CID 94591374
1-(2-chlorophenyl)-2-[(3,3,5,5-tetramethylcyclohexyl)amino]ethanol
CID 103966216

Frequently Asked Questions

What is the IUPAC name of 2-(cyclobutylamino)-1-(2,3-dichlorophenyl)ethanol;2-(2,3-dichlorophenyl)oxirane?
The IUPAC name of 2-(cyclobutylamino)-1-(2,3-dichlorophenyl)ethanol;2-(2,3-dichlorophenyl)oxirane (CID 161287021) is 2-(cyclobutylamino)-1-(2,3-dichlorophenyl)ethanol;2-(2,3-dichlorophenyl)oxirane.
What is the SMILES notation for 2-(cyclobutylamino)-1-(2,3-dichlorophenyl)ethanol;2-(2,3-dichlorophenyl)oxirane?
The canonical SMILES for 2-(cyclobutylamino)-1-(2,3-dichlorophenyl)ethanol;2-(2,3-dichlorophenyl)oxirane is Clc1cccc(C2CO2)c1Cl.OC(CNC1CCC1)c1cccc(Cl)c1Cl.
What is the InChIKey of 2-(cyclobutylamino)-1-(2,3-dichlorophenyl)ethanol;2-(2,3-dichlorophenyl)oxirane?
The InChIKey is VFVVSSVDNNKUPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15Cl2NO.C8H6Cl2O/c13-10-6-2-5-9(12(10)14)11(16)7-15-8-3-1-4-8;9-6-3-1-2-5(8(6)10)7-4-11-7/h2,5-6,8,11,15-16H,1,3-4,7H2;1-3,7H,4H2.
What are the key properties of 2-(cyclobutylamino)-1-(2,3-dichlorophenyl)ethanol;2-(2,3-dichlorophenyl)oxirane?
2-(cyclobutylamino)-1-(2,3-dichlorophenyl)ethanol;2-(2,3-dichlorophenyl)oxirane has a molecular weight of 449.21 g/mol, XLogP of 6.23, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclobutylamino)-1-(2,3-dichlorophenyl)ethanol;2-(2,3-dichlorophenyl)oxirane is sourced from PubChem (CID 161287021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).