[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl-[[(2S)-oxolan-2-yl]methyl]azanium

C13H22NO+ — CID 18389408

IUPAC[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl-[[(2S)-oxolan-2-yl]methyl]azanium
SMILESC1=C[C@@H]2C[C@H]1C[C@@H]2C[NH2+]C[C@@H]1CCCO1
InChIInChI=1S/C13H21NO/c1-2-13(15-5-1)9-14-8-12-7-10-3-4-11(12)6-10/h3-4,10-14H,1-2,5-9H2/p+1/t10-,11+,12+,13-/m0/s1
InChIKeyGKTMCVSDINGPBO-LOWDOPEQSA-O
MW208.32 g/mol
LogP0.94
Rot. Bonds4

About [(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl-[[(2S)-oxolan-2-yl]methyl]azanium

[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl-[[(2S)-oxolan-2-yl]methyl]azanium (PubChem CID 18389408) has the molecular formula C13H22NO+ and a molecular weight of 208.32 g/mol. Its IUPAC name is [(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl-[[(2S)-oxolan-2-yl]methyl]azanium.

Molecular Properties

Compound Name[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl-[[(2S)-oxolan-2-yl]methyl]azanium
PubChem CID18389408
Molecular FormulaC13H22NO+
Molecular Weight208.32 g/mol
Exact Mass208.17
IUPAC Name[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl-[[(2S)-oxolan-2-yl]methyl]azanium
SMILESC1=C[C@@H]2C[C@H]1C[C@@H]2C[NH2+]C[C@@H]1CCCO1
InChIInChI=1S/C13H21NO/c1-2-13(15-5-1)9-14-8-12-7-10-3-4-11(12)6-10/h3-4,10-14H,1-2,5-9H2/p+1/t10-,11+,12+,13-/m0/s1
InChIKeyGKTMCVSDINGPBO-LOWDOPEQSA-O
XLogP0.94
TPSA25.84 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.32
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze [(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl-[[(2S)-oxolan-2-yl]methyl]azanium with MolForge

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Related Compounds

N-[(2,6-dimethylcyclohex-2-en-1-yl)methyl]-1-(oxolan-2-yl)methanamine
CID 75443988
N-({bicyclo[2.2.1]hept-5-en-2-yl}methyl)-4-fluorooxolan-3-amine
CID 126856369
Bicyclo[2.2.1]hept-5-en-2-ylmethyl-(tetrahydro-furan-2-ylmethyl)-amine
CID 3156817
(Cyclohex-3-en-1-ylmethyl)(tetrahydrofuran-2-ylmethyl)amine
CID 17053140
N-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-1-[(2S)-oxolan-2-yl]methanamine
CID 1090557
1-[(1R)-cyclohex-3-en-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]methanamine
CID 1532888
[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl-[[(2S)-oxolan-2-yl]methyl]azanium
CID 11861017
N-[[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-1-[(2S)-oxolan-2-yl]methanamine
CID 18389409
1-cyclohex-2-en-1-yl-N-(oxolan-2-ylmethyl)methanamine
CID 24077809
1-[(1R)-cyclohex-3-en-1-yl]-N-[[(2R)-oxolan-2-yl]methyl]methanamine
CID 27444133
1-[(1S)-cyclohex-3-en-1-yl]-N-[[(2R)-oxolan-2-yl]methyl]methanamine
CID 27444135
1-[(1S)-cyclohex-3-en-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]methanamine
CID 27444137

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl-[[(2S)-oxolan-2-yl]methyl]azanium?
The IUPAC name of [(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl-[[(2S)-oxolan-2-yl]methyl]azanium (CID 18389408) is [(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl-[[(2S)-oxolan-2-yl]methyl]azanium.
What is the SMILES notation for [(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl-[[(2S)-oxolan-2-yl]methyl]azanium?
The canonical SMILES for [(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl-[[(2S)-oxolan-2-yl]methyl]azanium is C1=C[C@@H]2C[C@H]1C[C@@H]2C[NH2+]C[C@@H]1CCCO1.
What is the InChIKey of [(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl-[[(2S)-oxolan-2-yl]methyl]azanium?
The InChIKey is GKTMCVSDINGPBO-LOWDOPEQSA-O. The full InChI is InChI=1S/C13H21NO/c1-2-13(15-5-1)9-14-8-12-7-10-3-4-11(12)6-10/h3-4,10-14H,1-2,5-9H2/p+1/t10-,11+,12+,13-/m0/s1.
What are the key properties of [(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl-[[(2S)-oxolan-2-yl]methyl]azanium?
[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl-[[(2S)-oxolan-2-yl]methyl]azanium has a molecular weight of 208.32 g/mol, XLogP of 0.94, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl-[[(2S)-oxolan-2-yl]methyl]azanium is sourced from PubChem (CID 18389408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).