(1S,5R)-3-(4-but-2-ynylcyclohexyl)-2-methyl-3-azabicyclo[3.1.0]hexane

C16H25N — CID 69121197

IUPAC(1S,5R)-3-(4-but-2-ynylcyclohexyl)-2-methyl-3-azabicyclo[3.1.0]hexane
SMILESCC#CCC1CCC(N2C[C@@H]3C[C@@H]3C2C)CC1
InChIInChI=1S/C16H25N/c1-3-4-5-13-6-8-15(9-7-13)17-11-14-10-16(14)12(17)2/h12-16H,5-11H2,1-2H3/t12?,13?,14-,15?,16+/m0/s1
InChIKeyURFMZNBMTSMBPM-OLNDHWJISA-N
MW231.38 g/mol
LogP3.30
Rot. Bonds2

About (1S,5R)-3-(4-but-2-ynylcyclohexyl)-2-methyl-3-azabicyclo[3.1.0]hexane

(1S,5R)-3-(4-but-2-ynylcyclohexyl)-2-methyl-3-azabicyclo[3.1.0]hexane (PubChem CID 69121197) has the molecular formula C16H25N and a molecular weight of 231.38 g/mol. Its IUPAC name is (1S,5R)-3-(4-but-2-ynylcyclohexyl)-2-methyl-3-azabicyclo[3.1.0]hexane.

Molecular Properties

Compound Name(1S,5R)-3-(4-but-2-ynylcyclohexyl)-2-methyl-3-azabicyclo[3.1.0]hexane
PubChem CID69121197
Molecular FormulaC16H25N
Molecular Weight231.38 g/mol
Exact Mass231.20
IUPAC Name(1S,5R)-3-(4-but-2-ynylcyclohexyl)-2-methyl-3-azabicyclo[3.1.0]hexane
SMILESCC#CCC1CCC(N2C[C@@H]3C[C@@H]3C2C)CC1
InChIInChI=1S/C16H25N/c1-3-4-5-13-6-8-15(9-7-13)17-11-14-10-16(14)12(17)2/h12-16H,5-11H2,1-2H3/t12?,13?,14-,15?,16+/m0/s1
InChIKeyURFMZNBMTSMBPM-OLNDHWJISA-N
XLogP3.30
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.38
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (1S,5R)-3-(4-but-2-ynylcyclohexyl)-2-methyl-3-azabicyclo[3.1.0]hexane with MolForge

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Related Compounds

1-but-2-ynyl-3-chlorocyclopentane
CID 64514933
(1S,2R,5R)-2,3-dimethyl-3-azabicyclo[3.1.0]hexane
CID 59917347
(2S)-1-cyclopropyl-2-methylaziridine
CID 147795465
N-[(1-cyclopropylpyrrolidin-3-yl)methyl]but-2-yn-1-amine
CID 62310143
7-methyl-6-azatricyclo[4.2.0.02,4]octane
CID 163916457
1-but-2-ynyl-3-chlorocycloheptane
CID 64506839
(3S,5S)-1-cyclopropyl-5-methylpyrrolidin-3-amine
CID 92786638
3-but-2-ynyl-3-azatricyclo[4.2.1.02,5]nonane
CID 130683727
1-cyclopropyl-N-(1-cyclopropylpropan-2-yl)-5-methylpyrrolidin-3-amine
CID 115719729
3-but-2-ynyl-4-methylcyclohexan-1-amine
CID 165491537
2-ethyl-3-methyl-2-azabicyclo[2.2.1]heptane
CID 90937023
5-cyclopropyl-4-methyl-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridine
CID 83846582

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3-(4-but-2-ynylcyclohexyl)-2-methyl-3-azabicyclo[3.1.0]hexane?
The IUPAC name of (1S,5R)-3-(4-but-2-ynylcyclohexyl)-2-methyl-3-azabicyclo[3.1.0]hexane (CID 69121197) is (1S,5R)-3-(4-but-2-ynylcyclohexyl)-2-methyl-3-azabicyclo[3.1.0]hexane.
What is the SMILES notation for (1S,5R)-3-(4-but-2-ynylcyclohexyl)-2-methyl-3-azabicyclo[3.1.0]hexane?
The canonical SMILES for (1S,5R)-3-(4-but-2-ynylcyclohexyl)-2-methyl-3-azabicyclo[3.1.0]hexane is CC#CCC1CCC(N2C[C@@H]3C[C@@H]3C2C)CC1.
What is the InChIKey of (1S,5R)-3-(4-but-2-ynylcyclohexyl)-2-methyl-3-azabicyclo[3.1.0]hexane?
The InChIKey is URFMZNBMTSMBPM-OLNDHWJISA-N. The full InChI is InChI=1S/C16H25N/c1-3-4-5-13-6-8-15(9-7-13)17-11-14-10-16(14)12(17)2/h12-16H,5-11H2,1-2H3/t12?,13?,14-,15?,16+/m0/s1.
What are the key properties of (1S,5R)-3-(4-but-2-ynylcyclohexyl)-2-methyl-3-azabicyclo[3.1.0]hexane?
(1S,5R)-3-(4-but-2-ynylcyclohexyl)-2-methyl-3-azabicyclo[3.1.0]hexane has a molecular weight of 231.38 g/mol, XLogP of 3.30, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3-(4-but-2-ynylcyclohexyl)-2-methyl-3-azabicyclo[3.1.0]hexane is sourced from PubChem (CID 69121197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).