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

C15H25NO2 — CID 99702172

IUPACN-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-2-[[(2S)-oxolan-2-yl]methoxy]ethanamine
SMILESC1=C[C@H]2C[C@H]1C[C@@H]2CNCCOC[C@@H]1CCCO1
InChIInChI=1S/C15H25NO2/c1-2-15(18-6-1)11-17-7-5-16-10-14-9-12-3-4-13(14)8-12/h3-4,12-16H,1-2,5-11H2/t12-,13-,14+,15-/m0/s1
InChIKeyOYXSPBCNEATJKV-XQLPTFJDSA-N
MW251.37 g/mol
LogP1.98
Rot. Bonds7

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

N-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-2-[[(2S)-oxolan-2-yl]methoxy]ethanamine (PubChem CID 99702172) has the molecular formula C15H25NO2 and a molecular weight of 251.37 g/mol. Its IUPAC name is N-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-2-[[(2S)-oxolan-2-yl]methoxy]ethanamine.

Molecular Properties

Compound NameN-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-2-[[(2S)-oxolan-2-yl]methoxy]ethanamine
PubChem CID99702172
Molecular FormulaC15H25NO2
Molecular Weight251.37 g/mol
Exact Mass251.19
IUPAC NameN-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-2-[[(2S)-oxolan-2-yl]methoxy]ethanamine
SMILESC1=C[C@H]2C[C@H]1C[C@@H]2CNCCOC[C@@H]1CCCO1
InChIInChI=1S/C15H25NO2/c1-2-15(18-6-1)11-17-7-5-16-10-14-9-12-3-4-13(14)8-12/h3-4,12-16H,1-2,5-11H2/t12-,13-,14+,15-/m0/s1
InChIKeyOYXSPBCNEATJKV-XQLPTFJDSA-N
XLogP1.98
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.37
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[5-(2-bicyclo[2.2.1]hept-5-enyl)pentoxymethyl]oxolane
CID 23555965
N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-2-ethoxyethanamine
CID 43778399
2-[2-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methylamino]ethoxy]ethanol
CID 124526562
N-(cyclopentylmethyl)-2-(oxan-2-ylmethoxy)ethanamine
CID 62567695
N-(cyclopentylmethyl)-3-(oxolan-2-ylmethoxy)propan-1-amine
CID 62070862
N-[2-(oxolan-2-ylmethoxy)ethyl]prop-2-yn-1-amine
CID 62572652
2,2,2-trifluoro-N-[2-(oxolan-2-ylmethoxy)ethyl]ethanamine
CID 62572497
2-methoxy-N-[2-(oxan-2-ylmethoxy)ethyl]ethanamine
CID 62570787
2-[[(1S,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methylamino]ethanol
CID 98042869
2-(2-bicyclo[2.2.1]hept-5-enylmethylamino)ethanol
CID 3154449
N',N'-diethyl-N-[2-(oxolan-2-ylmethoxy)ethyl]ethane-1,2-diamine
CID 62573118
N-(1H-imidazol-2-ylmethyl)-2-(oxolan-2-ylmethoxy)ethanamine
CID 115629596

Frequently Asked Questions

What is the IUPAC name of N-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-2-[[(2S)-oxolan-2-yl]methoxy]ethanamine?
The IUPAC name of N-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-2-[[(2S)-oxolan-2-yl]methoxy]ethanamine (CID 99702172) is N-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-2-[[(2S)-oxolan-2-yl]methoxy]ethanamine.
What is the SMILES notation for N-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-2-[[(2S)-oxolan-2-yl]methoxy]ethanamine?
The canonical SMILES for N-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-2-[[(2S)-oxolan-2-yl]methoxy]ethanamine is C1=C[C@H]2C[C@H]1C[C@@H]2CNCCOC[C@@H]1CCCO1.
What is the InChIKey of N-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-2-[[(2S)-oxolan-2-yl]methoxy]ethanamine?
The InChIKey is OYXSPBCNEATJKV-XQLPTFJDSA-N. The full InChI is InChI=1S/C15H25NO2/c1-2-15(18-6-1)11-17-7-5-16-10-14-9-12-3-4-13(14)8-12/h3-4,12-16H,1-2,5-11H2/t12-,13-,14+,15-/m0/s1.
What are the key properties of N-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-2-[[(2S)-oxolan-2-yl]methoxy]ethanamine?
N-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-2-[[(2S)-oxolan-2-yl]methoxy]ethanamine has a molecular weight of 251.37 g/mol, XLogP of 1.98, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-2-[[(2S)-oxolan-2-yl]methoxy]ethanamine is sourced from PubChem (CID 99702172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).