N-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-3-ethoxypropan-1-amine

C13H23NO — CID 98118056

IUPACN-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-3-ethoxypropan-1-amine
SMILESCCOCCCNC[C@@H]1C[C@H]2C=C[C@H]1C2
InChIInChI=1S/C13H23NO/c1-2-15-7-3-6-14-10-13-9-11-4-5-12(13)8-11/h4-5,11-14H,2-3,6-10H2,1H3/t11-,12-,13-/m0/s1
InChIKeyAUDJCRXUUJDOST-AVGNSLFASA-N
MW209.33 g/mol
LogP2.21
Rot. Bonds7

About N-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-3-ethoxypropan-1-amine

N-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-3-ethoxypropan-1-amine (PubChem CID 98118056) has the molecular formula C13H23NO and a molecular weight of 209.33 g/mol. Its IUPAC name is N-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-3-ethoxypropan-1-amine.

Molecular Properties

Compound NameN-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-3-ethoxypropan-1-amine
PubChem CID98118056
Molecular FormulaC13H23NO
Molecular Weight209.33 g/mol
Exact Mass209.18
IUPAC NameN-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-3-ethoxypropan-1-amine
SMILESCCOCCCNC[C@@H]1C[C@H]2C=C[C@H]1C2
InChIInChI=1S/C13H23NO/c1-2-15-7-3-6-14-10-13-9-11-4-5-12(13)8-11/h4-5,11-14H,2-3,6-10H2,1H3/t11-,12-,13-/m0/s1
InChIKeyAUDJCRXUUJDOST-AVGNSLFASA-N
XLogP2.21
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.33
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-3-ethoxypropan-1-amine with MolForge

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Related Compounds

N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-ethoxybutan-1-amine
CID 115685518
N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-2-ethoxyethanamine
CID 43778399
N-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]butan-1-amine
CID 98118034
N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-(2-methoxyethoxy)butan-1-amine
CID 115685556
N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-3-propan-2-yloxypropan-1-amine
CID 43225252
2-[2-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methylamino]ethoxy]ethanol
CID 124526562
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-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-2-[[(2S)-oxolan-2-yl]methoxy]ethanamine
CID 99702172
N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-3,3-dimethylbutan-1-amine
CID 115685496
N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-3-ethoxycyclobutan-1-amine
CID 102610282
N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-3-(2-methylpiperidin-1-yl)propan-1-amine
CID 43225481

Frequently Asked Questions

What is the IUPAC name of N-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-3-ethoxypropan-1-amine?
The IUPAC name of N-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-3-ethoxypropan-1-amine (CID 98118056) is N-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-3-ethoxypropan-1-amine.
What is the SMILES notation for N-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-3-ethoxypropan-1-amine?
The canonical SMILES for N-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-3-ethoxypropan-1-amine is CCOCCCNC[C@@H]1C[C@H]2C=C[C@H]1C2.
What is the InChIKey of N-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-3-ethoxypropan-1-amine?
The InChIKey is AUDJCRXUUJDOST-AVGNSLFASA-N. The full InChI is InChI=1S/C13H23NO/c1-2-15-7-3-6-14-10-13-9-11-4-5-12(13)8-11/h4-5,11-14H,2-3,6-10H2,1H3/t11-,12-,13-/m0/s1.
What are the key properties of N-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-3-ethoxypropan-1-amine?
N-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-3-ethoxypropan-1-amine has a molecular weight of 209.33 g/mol, XLogP of 2.21, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-3-ethoxypropan-1-amine is sourced from PubChem (CID 98118056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).