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

C14H17Cl2N — CID 58854729

IUPAC(1S)-1-(3,4-dichlorophenyl)-3-propyl-3-azabicyclo[3.1.0]hexane
SMILESCCCN1CC2C[C@]2(c2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C14H17Cl2N/c1-2-5-17-8-11-7-14(11,9-17)10-3-4-12(15)13(16)6-10/h3-4,6,11H,2,5,7-9H2,1H3/t11?,14-/m1/s1
InChIKeyCBICSBDJSHIILP-SBXXRYSUSA-N
MW270.20 g/mol
LogP3.98
Rot. Bonds3

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

(1S)-1-(3,4-dichlorophenyl)-3-propyl-3-azabicyclo[3.1.0]hexane (PubChem CID 58854729) has the molecular formula C14H17Cl2N and a molecular weight of 270.20 g/mol. Its IUPAC name is (1S)-1-(3,4-dichlorophenyl)-3-propyl-3-azabicyclo[3.1.0]hexane.

Molecular Properties

Compound Name(1S)-1-(3,4-dichlorophenyl)-3-propyl-3-azabicyclo[3.1.0]hexane
PubChem CID58854729
Molecular FormulaC14H17Cl2N
Molecular Weight270.20 g/mol
Exact Mass269.07
IUPAC Name(1S)-1-(3,4-dichlorophenyl)-3-propyl-3-azabicyclo[3.1.0]hexane
SMILESCCCN1CC2C[C@]2(c2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C14H17Cl2N/c1-2-5-17-8-11-7-14(11,9-17)10-3-4-12(15)13(16)6-10/h3-4,6,11H,2,5,7-9H2,1H3/t11?,14-/m1/s1
InChIKeyCBICSBDJSHIILP-SBXXRYSUSA-N
XLogP3.98
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.20
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-(3,4-dichlorophenyl)-3-propyl-3-azabicyclo[3.1.0]hexane?
The IUPAC name of (1S)-1-(3,4-dichlorophenyl)-3-propyl-3-azabicyclo[3.1.0]hexane (CID 58854729) is (1S)-1-(3,4-dichlorophenyl)-3-propyl-3-azabicyclo[3.1.0]hexane.
What is the SMILES notation for (1S)-1-(3,4-dichlorophenyl)-3-propyl-3-azabicyclo[3.1.0]hexane?
The canonical SMILES for (1S)-1-(3,4-dichlorophenyl)-3-propyl-3-azabicyclo[3.1.0]hexane is CCCN1CC2C[C@]2(c2ccc(Cl)c(Cl)c2)C1.
What is the InChIKey of (1S)-1-(3,4-dichlorophenyl)-3-propyl-3-azabicyclo[3.1.0]hexane?
The InChIKey is CBICSBDJSHIILP-SBXXRYSUSA-N. The full InChI is InChI=1S/C14H17Cl2N/c1-2-5-17-8-11-7-14(11,9-17)10-3-4-12(15)13(16)6-10/h3-4,6,11H,2,5,7-9H2,1H3/t11?,14-/m1/s1.
What are the key properties of (1S)-1-(3,4-dichlorophenyl)-3-propyl-3-azabicyclo[3.1.0]hexane?
(1S)-1-(3,4-dichlorophenyl)-3-propyl-3-azabicyclo[3.1.0]hexane has a molecular weight of 270.20 g/mol, XLogP of 3.98, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(3,4-dichlorophenyl)-3-propyl-3-azabicyclo[3.1.0]hexane is sourced from PubChem (CID 58854729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).