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

C13H21NO — CID 18389409

IUPACN-[[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-1-[(2S)-oxolan-2-yl]methanamine
SMILESC1=C[C@@H]2C[C@H]1C[C@@H]2CNC[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/t10-,11+,12+,13-/m0/s1
InChIKeyGKTMCVSDINGPBO-LOWDOPEQSA-N
MW207.32 g/mol
LogP1.97
Rot. Bonds4

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

N-[[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-1-[(2S)-oxolan-2-yl]methanamine (PubChem CID 18389409) has the molecular formula C13H21NO and a molecular weight of 207.32 g/mol. Its IUPAC name is N-[[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-1-[(2S)-oxolan-2-yl]methanamine.

Molecular Properties

Compound NameN-[[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-1-[(2S)-oxolan-2-yl]methanamine
PubChem CID18389409
Molecular FormulaC13H21NO
Molecular Weight207.32 g/mol
Exact Mass207.16
IUPAC NameN-[[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-1-[(2S)-oxolan-2-yl]methanamine
SMILESC1=C[C@@H]2C[C@H]1C[C@@H]2CNC[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/t10-,11+,12+,13-/m0/s1
InChIKeyGKTMCVSDINGPBO-LOWDOPEQSA-N
XLogP1.97
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.32
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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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
[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl-[[(2S)-oxolan-2-yl]methyl]azanium
CID 18389408
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 N-[[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-1-[(2S)-oxolan-2-yl]methanamine?
The IUPAC name of N-[[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-1-[(2S)-oxolan-2-yl]methanamine (CID 18389409) is N-[[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-1-[(2S)-oxolan-2-yl]methanamine.
What is the SMILES notation for N-[[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-1-[(2S)-oxolan-2-yl]methanamine?
The canonical SMILES for N-[[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-1-[(2S)-oxolan-2-yl]methanamine is C1=C[C@@H]2C[C@H]1C[C@@H]2CNC[C@@H]1CCCO1.
What is the InChIKey of N-[[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-1-[(2S)-oxolan-2-yl]methanamine?
The InChIKey is GKTMCVSDINGPBO-LOWDOPEQSA-N. 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/t10-,11+,12+,13-/m0/s1.
What are the key properties of N-[[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-1-[(2S)-oxolan-2-yl]methanamine?
N-[[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-1-[(2S)-oxolan-2-yl]methanamine has a molecular weight of 207.32 g/mol, XLogP of 1.97, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-1-[(2S)-oxolan-2-yl]methanamine is sourced from PubChem (CID 18389409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).