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

C17H25Cl2N — CID 159699770

IUPAC1-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexane;hexane
SMILESCCCCCC.Clc1ccc(C23CNCC2C3)cc1Cl
InChIInChI=1S/C11H11Cl2N.C6H14/c12-9-2-1-7(3-10(9)13)11-4-8(11)5-14-6-11;1-3-5-6-4-2/h1-3,8,14H,4-6H2;3-6H2,1-2H3
InChIKeyMXLVYJZPNKJIPE-UHFFFAOYSA-N
MW314.30 g/mol
LogP5.44
Rot. Bonds4

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

1-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexane;hexane (PubChem CID 159699770) has the molecular formula C17H25Cl2N and a molecular weight of 314.30 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexane;hexane.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexane;hexane
PubChem CID159699770
Molecular FormulaC17H25Cl2N
Molecular Weight314.30 g/mol
Exact Mass313.14
IUPAC Name1-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexane;hexane
SMILESCCCCCC.Clc1ccc(C23CNCC2C3)cc1Cl
InChIInChI=1S/C11H11Cl2N.C6H14/c12-9-2-1-7(3-10(9)13)11-4-8(11)5-14-6-11;1-3-5-6-4-2/h1-3,8,14H,4-6H2;3-6H2,1-2H3
InChIKeyMXLVYJZPNKJIPE-UHFFFAOYSA-N
XLogP5.44
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.30
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(1R,6S)-1-(3,4-dichlorophenyl)-3-azabicyclo[4.1.0]heptane
CID 24849583
(3aS,5S,6aS)-3a-(3,4-dichlorophenyl)-5-methoxy-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 56953452
3a-(3,4-dichlorophenyl)-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 75181358
bromoethane;bis((1R)-1-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexane);(1R)-1-(3,4-dichlorophenyl)-3-ethyl-3-azabicyclo[3.1.0]hexane;(1R)-1-(3,4-dichlorophenyl)-3-propan-2-yl-3-azabicyclo[3.1.0]hexane;tetrahydrochloride
CID 158227102
1-(3-chloro-4-nitrophenyl)-3-azabicyclo[3.1.0]hexane
CID 135292641
(3aR,5R)-5-(cyclopropylmethoxy)-3a-(3,4-dichlorophenyl)-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 66837651
(3aR,6aS)-3a-(3,4-dichlorophenyl)-5,5-difluoro-1,2,3,4,6,6a-hexahydrocyclopenta[c]pyrrole;(E)-but-2-enedioic acid
CID 56952380
ethane;(1R,5S)-1-phenyl-3-azabicyclo[3.1.0]hexane
CID 90850243
(1R)-1-(4-bromophenyl)-3-azabicyclo[3.1.0]hexane
CID 143307302
ethane;1-phenyl-3-azabicyclo[3.1.0]hexane
CID 90822722
1-(6-methoxynaphthalen-2-yl)-3-azabicyclo[3.1.0]hexane;hydrochloride
CID 68950658
(1S,5R)-1-[4-(1,1-difluoroethyl)phenyl]-3-azabicyclo[3.1.0]hexane
CID 154558007

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexane;hexane?
The IUPAC name of 1-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexane;hexane (CID 159699770) is 1-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexane;hexane.
What is the SMILES notation for 1-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexane;hexane?
The canonical SMILES for 1-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexane;hexane is CCCCCC.Clc1ccc(C23CNCC2C3)cc1Cl.
What is the InChIKey of 1-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexane;hexane?
The InChIKey is MXLVYJZPNKJIPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11Cl2N.C6H14/c12-9-2-1-7(3-10(9)13)11-4-8(11)5-14-6-11;1-3-5-6-4-2/h1-3,8,14H,4-6H2;3-6H2,1-2H3.
What are the key properties of 1-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexane;hexane?
1-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexane;hexane has a molecular weight of 314.30 g/mol, XLogP of 5.44, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexane;hexane is sourced from PubChem (CID 159699770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).