3-[(3-methylphenyl)methyl]-3-azabicyclo[3.1.0]hexane

C13H17N — CID 171523193

IUPAC3-[(3-methylphenyl)methyl]-3-azabicyclo[3.1.0]hexane
SMILESCc1cccc(CN2CC3CC3C2)c1
InChIInChI=1S/C13H17N/c1-10-3-2-4-11(5-10)7-14-8-12-6-13(12)9-14/h2-5,12-13H,6-9H2,1H3
InChIKeyPSXITFVULVRKJM-UHFFFAOYSA-N
MW187.29 g/mol
LogP2.45
Rot. Bonds2

About 3-[(3-methylphenyl)methyl]-3-azabicyclo[3.1.0]hexane

3-[(3-methylphenyl)methyl]-3-azabicyclo[3.1.0]hexane (PubChem CID 171523193) has the molecular formula C13H17N and a molecular weight of 187.29 g/mol. Its IUPAC name is 3-[(3-methylphenyl)methyl]-3-azabicyclo[3.1.0]hexane.

Molecular Properties

Compound Name3-[(3-methylphenyl)methyl]-3-azabicyclo[3.1.0]hexane
PubChem CID171523193
Molecular FormulaC13H17N
Molecular Weight187.29 g/mol
Exact Mass187.14
IUPAC Name3-[(3-methylphenyl)methyl]-3-azabicyclo[3.1.0]hexane
SMILESCc1cccc(CN2CC3CC3C2)c1
InChIInChI=1S/C13H17N/c1-10-3-2-4-11(5-10)7-14-8-12-6-13(12)9-14/h2-5,12-13H,6-9H2,1H3
InChIKeyPSXITFVULVRKJM-UHFFFAOYSA-N
XLogP2.45
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.29
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(1S,5S)-3-benzyl-3-azabicyclo[3.1.0]hexane
CID 98048046
(2R,6R)-12-methyl-4-[(3-methylphenyl)methyl]-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene
CID 92560886
3-azido-1-[(3-methylphenyl)methyl]azetidine
CID 121200162
3-methyl-1-[(3-methylphenyl)methyl]piperazine
CID 64834386
1-[(3-methylphenyl)methyl]piperidin-3-ol
CID 23792038
[(3R,4R)-4-[(dimethylamino)methyl]-1-[(3-methylphenyl)methyl]pyrrolidin-3-yl]methanol
CID 70785359
1-[(3-methylphenyl)methyl]-4-propan-2-ylpiperidine
CID 153136361
(3S)-1-[(3-methylphenyl)methyl]piperidin-3-amine
CID 24904607
4-bromo-3-methyl-1-[(3-methylphenyl)methyl]piperidine
CID 114682467
1-[(3-methylphenyl)methyl]piperazine;dihydrochloride
CID 3014358
2,2,6,6-tetramethyl-4-[(3-methylphenyl)methyl]-1,4,2,6-oxazadisilinane
CID 5146878
N-(cyclobutylmethyl)-5-methyl-1-[(3-methylphenyl)methyl]piperidin-3-amine
CID 83997030

Frequently Asked Questions

What is the IUPAC name of 3-[(3-methylphenyl)methyl]-3-azabicyclo[3.1.0]hexane?
The IUPAC name of 3-[(3-methylphenyl)methyl]-3-azabicyclo[3.1.0]hexane (CID 171523193) is 3-[(3-methylphenyl)methyl]-3-azabicyclo[3.1.0]hexane.
What is the SMILES notation for 3-[(3-methylphenyl)methyl]-3-azabicyclo[3.1.0]hexane?
The canonical SMILES for 3-[(3-methylphenyl)methyl]-3-azabicyclo[3.1.0]hexane is Cc1cccc(CN2CC3CC3C2)c1.
What is the InChIKey of 3-[(3-methylphenyl)methyl]-3-azabicyclo[3.1.0]hexane?
The InChIKey is PSXITFVULVRKJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N/c1-10-3-2-4-11(5-10)7-14-8-12-6-13(12)9-14/h2-5,12-13H,6-9H2,1H3.
What are the key properties of 3-[(3-methylphenyl)methyl]-3-azabicyclo[3.1.0]hexane?
3-[(3-methylphenyl)methyl]-3-azabicyclo[3.1.0]hexane has a molecular weight of 187.29 g/mol, XLogP of 2.45, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methylphenyl)methyl]-3-azabicyclo[3.1.0]hexane is sourced from PubChem (CID 171523193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).