1-cyclobutyl-5-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexane

C15H17Cl2N — CID 163703778

IUPAC1-cyclobutyl-5-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexane
SMILESClc1ccc(C23CNCC2(C2CCC2)C3)cc1Cl
InChIInChI=1S/C15H17Cl2N/c16-12-5-4-11(6-13(12)17)15-7-14(15,8-18-9-15)10-2-1-3-10/h4-6,10,18H,1-3,7-9H2
InChIKeyKDHCWLRWZZHTEH-UHFFFAOYSA-N
MW282.21 g/mol
LogP4.02
Rot. Bonds2

About 1-cyclobutyl-5-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexane

1-cyclobutyl-5-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexane (PubChem CID 163703778) has the molecular formula C15H17Cl2N and a molecular weight of 282.21 g/mol. Its IUPAC name is 1-cyclobutyl-5-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexane.

Molecular Properties

Compound Name1-cyclobutyl-5-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexane
PubChem CID163703778
Molecular FormulaC15H17Cl2N
Molecular Weight282.21 g/mol
Exact Mass281.07
IUPAC Name1-cyclobutyl-5-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexane
SMILESClc1ccc(C23CNCC2(C2CCC2)C3)cc1Cl
InChIInChI=1S/C15H17Cl2N/c16-12-5-4-11(6-13(12)17)15-7-14(15,8-18-9-15)10-2-1-3-10/h4-6,10,18H,1-3,7-9H2
InChIKeyKDHCWLRWZZHTEH-UHFFFAOYSA-N
XLogP4.02
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.21
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3a-(3,4-dichlorophenyl)-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 75181358
(1R,6S)-1-(3,4-dichlorophenyl)-3-azabicyclo[4.1.0]heptane
CID 24849583
(1R,6R)-1-(3,4-dichlorophenyl)-6-(methoxymethyl)-3-azabicyclo[4.1.0]heptane;hydrochloride
CID 69077027
4-(3,4-dichlorophenyl)piperidin-4-amine
CID 118021104
1-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexane;hexane
CID 159699770
2-cyclopropyl-2-(3,4-dichlorophenyl)azepane
CID 79116469
(3R)-3-(3,4-dichlorophenyl)-3-methylpiperidine
CID 95456606
(3aR,7aR)-7a-[(3,4-dichlorophenyl)methyl]-1,2,3,3a,4,5,6,7-octahydroisoindole
CID 53392851
[(1S,6S)-1-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]methanol
CID 143697511
(3aS,6aR)-3a-(3,4-dichlorophenyl)-2-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole;(3aR,6aS)-3a-(3,4-dichlorophenyl)-2-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole
CID 159144710
(1S,6S)-6-(3,4-dichlorophenyl)-1-(methoxymethyl)-3-azabicyclo[4.1.0]heptane
CID 68917869
(1S,5S,6S)-6-(cyclobutyloxymethyl)-1-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexane;hydrochloride
CID 46228636

Frequently Asked Questions

What is the IUPAC name of 1-cyclobutyl-5-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexane?
The IUPAC name of 1-cyclobutyl-5-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexane (CID 163703778) is 1-cyclobutyl-5-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexane.
What is the SMILES notation for 1-cyclobutyl-5-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexane?
The canonical SMILES for 1-cyclobutyl-5-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexane is Clc1ccc(C23CNCC2(C2CCC2)C3)cc1Cl.
What is the InChIKey of 1-cyclobutyl-5-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexane?
The InChIKey is KDHCWLRWZZHTEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17Cl2N/c16-12-5-4-11(6-13(12)17)15-7-14(15,8-18-9-15)10-2-1-3-10/h4-6,10,18H,1-3,7-9H2.
What are the key properties of 1-cyclobutyl-5-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexane?
1-cyclobutyl-5-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexane has a molecular weight of 282.21 g/mol, XLogP of 4.02, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclobutyl-5-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexane is sourced from PubChem (CID 163703778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).