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

C13H17N — CID 101450566

IUPAC(1R,5S)-2-benzyl-1-methyl-2-azabicyclo[3.1.0]hexane
SMILESC[C@@]12C[C@@H]1CCN2Cc1ccccc1
InChIInChI=1S/C13H17N/c1-13-9-12(13)7-8-14(13)10-11-5-3-2-4-6-11/h2-6,12H,7-10H2,1H3/t12-,13+/m0/s1
InChIKeyFMHAVCXGXPDMCP-QWHCGFSZSA-N
MW187.29 g/mol
LogP2.67
Rot. Bonds2

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

(1R,5S)-2-benzyl-1-methyl-2-azabicyclo[3.1.0]hexane (PubChem CID 101450566) has the molecular formula C13H17N and a molecular weight of 187.29 g/mol. Its IUPAC name is (1R,5S)-2-benzyl-1-methyl-2-azabicyclo[3.1.0]hexane.

Molecular Properties

Compound Name(1R,5S)-2-benzyl-1-methyl-2-azabicyclo[3.1.0]hexane
PubChem CID101450566
Molecular FormulaC13H17N
Molecular Weight187.29 g/mol
Exact Mass187.14
IUPAC Name(1R,5S)-2-benzyl-1-methyl-2-azabicyclo[3.1.0]hexane
SMILESC[C@@]12C[C@@H]1CCN2Cc1ccccc1
InChIInChI=1S/C13H17N/c1-13-9-12(13)7-8-14(13)10-11-5-3-2-4-6-11/h2-6,12H,7-10H2,1H3/t12-,13+/m0/s1
InChIKeyFMHAVCXGXPDMCP-QWHCGFSZSA-N
XLogP2.67
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 ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-benzyl-2,2-dimethylpyrrolidin-3-ol
CID 83848241
1-benzyl-3-bromo-2,2-dimethylpyrrolidine
CID 130979463
1-benzyl-N,2,2-trimethylpiperidin-4-amine
CID 117020178
[(1S)-2-benzyl-2-azabicyclo[3.1.0]hexan-1-yl]methanamine;dihydrochloride
CID 171036079
1-benzyl-2,2-dimethylpiperidine-4-carbonitrile
CID 117020253
1-benzyl-6a-methyl-5-(6-phenylpyridazin-3-yl)-3,3a,4,6-tetrahydro-2H-pyrrolo[3,4-b]pyrrole
CID 11428677
2-benzyl-1-methyl-2-azabicyclo[2.1.1]hexane
CID 11389846
2-(1-benzyl-2,2-dimethylpyrrolidin-3-yl)acetic acid
CID 83851242
1-benzyl-2,2-dimethylpyrrolidine
CID 10954329
1-benzyl-2,2-difluoropyrrolidin-3-ol
CID 118095392
1-benzyl-2,2-dimethylpiperidin-4-one
CID 4070912
(1-benzyl-2-methylazetidin-2-yl)methanol
CID 53343747

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-2-benzyl-1-methyl-2-azabicyclo[3.1.0]hexane?
The IUPAC name of (1R,5S)-2-benzyl-1-methyl-2-azabicyclo[3.1.0]hexane (CID 101450566) is (1R,5S)-2-benzyl-1-methyl-2-azabicyclo[3.1.0]hexane.
What is the SMILES notation for (1R,5S)-2-benzyl-1-methyl-2-azabicyclo[3.1.0]hexane?
The canonical SMILES for (1R,5S)-2-benzyl-1-methyl-2-azabicyclo[3.1.0]hexane is C[C@@]12C[C@@H]1CCN2Cc1ccccc1.
What is the InChIKey of (1R,5S)-2-benzyl-1-methyl-2-azabicyclo[3.1.0]hexane?
The InChIKey is FMHAVCXGXPDMCP-QWHCGFSZSA-N. The full InChI is InChI=1S/C13H17N/c1-13-9-12(13)7-8-14(13)10-11-5-3-2-4-6-11/h2-6,12H,7-10H2,1H3/t12-,13+/m0/s1.
What are the key properties of (1R,5S)-2-benzyl-1-methyl-2-azabicyclo[3.1.0]hexane?
(1R,5S)-2-benzyl-1-methyl-2-azabicyclo[3.1.0]hexane has a molecular weight of 187.29 g/mol, XLogP of 2.67, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-2-benzyl-1-methyl-2-azabicyclo[3.1.0]hexane is sourced from PubChem (CID 101450566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).