(1S,5R)-2-methyl-3-(3-methylphenyl)-3-azabicyclo[3.1.0]hexane

C13H17N — CID 142421916

IUPAC(1S,5R)-2-methyl-3-(3-methylphenyl)-3-azabicyclo[3.1.0]hexane
SMILESCc1cccc(N2C[C@@H]3C[C@@H]3C2C)c1
InChIInChI=1S/C13H17N/c1-9-4-3-5-12(6-9)14-8-11-7-13(11)10(14)2/h3-6,10-11,13H,7-8H2,1-2H3/t10?,11-,13+/m0/s1
InChIKeyWZAZHUKYYMGMBJ-QMDRTORHSA-N
MW187.29 g/mol
LogP2.84
Rot. Bonds1

About (1S,5R)-2-methyl-3-(3-methylphenyl)-3-azabicyclo[3.1.0]hexane

(1S,5R)-2-methyl-3-(3-methylphenyl)-3-azabicyclo[3.1.0]hexane (PubChem CID 142421916) has the molecular formula C13H17N and a molecular weight of 187.29 g/mol. Its IUPAC name is (1S,5R)-2-methyl-3-(3-methylphenyl)-3-azabicyclo[3.1.0]hexane.

Molecular Properties

Compound Name(1S,5R)-2-methyl-3-(3-methylphenyl)-3-azabicyclo[3.1.0]hexane
PubChem CID142421916
Molecular FormulaC13H17N
Molecular Weight187.29 g/mol
Exact Mass187.14
IUPAC Name(1S,5R)-2-methyl-3-(3-methylphenyl)-3-azabicyclo[3.1.0]hexane
SMILESCc1cccc(N2C[C@@H]3C[C@@H]3C2C)c1
InChIInChI=1S/C13H17N/c1-9-4-3-5-12(6-9)14-8-11-7-13(11)10(14)2/h3-6,10-11,13H,7-8H2,1-2H3/t10?,11-,13+/m0/s1
InChIKeyWZAZHUKYYMGMBJ-QMDRTORHSA-N
XLogP2.84
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.29
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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CID 3406889
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2-[1,3-bis(3-methylphenyl)imidazolidin-2-yl]phenol
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3-chloro-6-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]pyridazine
CID 15124627
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CID 3244269

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-2-methyl-3-(3-methylphenyl)-3-azabicyclo[3.1.0]hexane?
The IUPAC name of (1S,5R)-2-methyl-3-(3-methylphenyl)-3-azabicyclo[3.1.0]hexane (CID 142421916) is (1S,5R)-2-methyl-3-(3-methylphenyl)-3-azabicyclo[3.1.0]hexane.
What is the SMILES notation for (1S,5R)-2-methyl-3-(3-methylphenyl)-3-azabicyclo[3.1.0]hexane?
The canonical SMILES for (1S,5R)-2-methyl-3-(3-methylphenyl)-3-azabicyclo[3.1.0]hexane is Cc1cccc(N2C[C@@H]3C[C@@H]3C2C)c1.
What is the InChIKey of (1S,5R)-2-methyl-3-(3-methylphenyl)-3-azabicyclo[3.1.0]hexane?
The InChIKey is WZAZHUKYYMGMBJ-QMDRTORHSA-N. The full InChI is InChI=1S/C13H17N/c1-9-4-3-5-12(6-9)14-8-11-7-13(11)10(14)2/h3-6,10-11,13H,7-8H2,1-2H3/t10?,11-,13+/m0/s1.
What are the key properties of (1S,5R)-2-methyl-3-(3-methylphenyl)-3-azabicyclo[3.1.0]hexane?
(1S,5R)-2-methyl-3-(3-methylphenyl)-3-azabicyclo[3.1.0]hexane has a molecular weight of 187.29 g/mol, XLogP of 2.84, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-2-methyl-3-(3-methylphenyl)-3-azabicyclo[3.1.0]hexane is sourced from PubChem (CID 142421916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).