(1R,5S)-6-(butan-2-yloxymethyl)-6-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexane

C16H21Cl2NO — CID 25210872

IUPAC(1R,5S)-6-(butan-2-yloxymethyl)-6-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexane
SMILESCCC(C)OCC1(c2ccc(Cl)c(Cl)c2)[C@@H]2CNC[C@@H]21
InChIInChI=1S/C16H21Cl2NO/c1-3-10(2)20-9-16(12-7-19-8-13(12)16)11-4-5-14(17)15(18)6-11/h4-6,10,12-13,19H,3,7-9H2,1-2H3/t10?,12-,13+,16?
InChIKeyNRTIMMZNHIFNOB-JJPZZNGUSA-N
MW314.26 g/mol
LogP3.90
Rot. Bonds5

About (1R,5S)-6-(butan-2-yloxymethyl)-6-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexane

(1R,5S)-6-(butan-2-yloxymethyl)-6-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexane (PubChem CID 25210872) has the molecular formula C16H21Cl2NO and a molecular weight of 314.26 g/mol. Its IUPAC name is (1R,5S)-6-(butan-2-yloxymethyl)-6-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexane.

Molecular Properties

Compound Name(1R,5S)-6-(butan-2-yloxymethyl)-6-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexane
PubChem CID25210872
Molecular FormulaC16H21Cl2NO
Molecular Weight314.26 g/mol
Exact Mass313.10
IUPAC Name(1R,5S)-6-(butan-2-yloxymethyl)-6-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexane
SMILESCCC(C)OCC1(c2ccc(Cl)c(Cl)c2)[C@@H]2CNC[C@@H]21
InChIInChI=1S/C16H21Cl2NO/c1-3-10(2)20-9-16(12-7-19-8-13(12)16)11-4-5-14(17)15(18)6-11/h4-6,10,12-13,19H,3,7-9H2,1-2H3/t10?,12-,13+,16?
InChIKeyNRTIMMZNHIFNOB-JJPZZNGUSA-N
XLogP3.90
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.26
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (1R,5S)-6-(butan-2-yloxymethyl)-6-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Rel-1-(3,4-dichlorophenyl)-6-(methoxymethyl)-3-azabicyclo[4.1.0]heptane
CID 24802842
6-(3,4-Dichlorophenyl)-1-[1-(methyloxy)-3-buten-1-YL]-3-azabicyclo[4.1.0]heptane (diastereomeric mix)
CID 49799108
6-(3,4-Dichlorophenyl)-1-[(ethyloxy)methyl]-3-azabicyclo[4.1.0]-heptane (enantiomeric mix)
CID 24803010
(1S,5S,6S)-1-(3,4-dichlorophenyl)-6-(ethoxymethyl)-3-azabicyclo[3.1.0]hexane
CID 25025581
(1R,5R,6R)-1-(3,4-dichlorophenyl)-6-(propoxymethyl)-3-azabicyclo[3.1.0]hexane
CID 25025776
(1R,5R,6R)-1-(3,4-dichlorophenyl)-6-(2,2,2-trifluoroethoxymethyl)-3-azabicyclo[3.1.0]hexane
CID 25025778
(1S,5S,6S)-1-(3,4-dichlorophenyl)-6-(propan-2-yloxymethyl)-3-azabicyclo[3.1.0]hexane
CID 25025782
(1R,5R,6R)-1-(3,4-dichlorophenyl)-6-(propan-2-yloxymethyl)-3-azabicyclo[3.1.0]hexane
CID 25025977
(1S,5S,6S)-6-(cyclobutyloxymethyl)-1-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexane
CID 25025978
(1S,5S,6S)-6-(cyclopentyloxymethyl)-1-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexane
CID 25025979
exo-6-[(Cyclobutyloxy)methyl]-6-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexane
CID 25210603
exo-6-(3,4-Dichlorophenyl)-6-{[(2,2,2-trifluoroethyl)oxy]methyl}-3-azabicyclo[3.1.0]hexane
CID 25210604

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-6-(butan-2-yloxymethyl)-6-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexane?
The IUPAC name of (1R,5S)-6-(butan-2-yloxymethyl)-6-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexane (CID 25210872) is (1R,5S)-6-(butan-2-yloxymethyl)-6-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexane.
What is the SMILES notation for (1R,5S)-6-(butan-2-yloxymethyl)-6-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexane?
The canonical SMILES for (1R,5S)-6-(butan-2-yloxymethyl)-6-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexane is CCC(C)OCC1(c2ccc(Cl)c(Cl)c2)[C@@H]2CNC[C@@H]21.
What is the InChIKey of (1R,5S)-6-(butan-2-yloxymethyl)-6-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexane?
The InChIKey is NRTIMMZNHIFNOB-JJPZZNGUSA-N. The full InChI is InChI=1S/C16H21Cl2NO/c1-3-10(2)20-9-16(12-7-19-8-13(12)16)11-4-5-14(17)15(18)6-11/h4-6,10,12-13,19H,3,7-9H2,1-2H3/t10?,12-,13+,16?.
What are the key properties of (1R,5S)-6-(butan-2-yloxymethyl)-6-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexane?
(1R,5S)-6-(butan-2-yloxymethyl)-6-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexane has a molecular weight of 314.26 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-6-(butan-2-yloxymethyl)-6-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexane is sourced from PubChem (CID 25210872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).