N-(1,3-benzodioxol-5-ylmethyl)-1-[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methanamine

C16H19NO2 — CID 98130164

IUPACN-(1,3-benzodioxol-5-ylmethyl)-1-[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methanamine
SMILESC1=C[C@H]2C[C@H]1C[C@@H]2CNCc1ccc2c(c1)OCO2
InChIInChI=1S/C16H19NO2/c1-3-13-5-11(1)6-14(13)9-17-8-12-2-4-15-16(7-12)19-10-18-15/h1-4,7,11,13-14,17H,5-6,8-10H2/t11-,13-,14+/m0/s1
InChIKeyKWLZZUGXENLJCM-FPMFFAJLSA-N
MW257.33 g/mol
LogP2.72
Rot. Bonds4

About N-(1,3-benzodioxol-5-ylmethyl)-1-[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methanamine

N-(1,3-benzodioxol-5-ylmethyl)-1-[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methanamine (PubChem CID 98130164) has the molecular formula C16H19NO2 and a molecular weight of 257.33 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-1-[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methanamine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-1-[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methanamine
PubChem CID98130164
Molecular FormulaC16H19NO2
Molecular Weight257.33 g/mol
Exact Mass257.14
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-1-[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methanamine
SMILESC1=C[C@H]2C[C@H]1C[C@@H]2CNCc1ccc2c(c1)OCO2
InChIInChI=1S/C16H19NO2/c1-3-13-5-11(1)6-14(13)9-17-8-12-2-4-15-16(7-12)19-10-18-15/h1-4,7,11,13-14,17H,5-6,8-10H2/t11-,13-,14+/m0/s1
InChIKeyKWLZZUGXENLJCM-FPMFFAJLSA-N
XLogP2.72
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(1,3-benzodioxol-5-yl)-N-(2-bicyclo[2.2.1]hept-5-enylmethyl)ethanamine
CID 43782351
2-[(1,3-benzodioxol-5-ylmethylamino)methyl]cyclohexan-1-ol
CID 64927485
1-(2-bicyclo[2.2.1]hept-5-enyl)-N-[(3-methyl-4-methylsulfonylphenyl)methyl]methanamine
CID 75379874
N-(1,3-benzodioxol-5-ylmethyl)-1-(2,2,3,3-tetramethylcyclopropyl)methanamine
CID 79352053
N-(1,3-benzodioxol-5-ylmethyl)-1-(3-phenylpyrazolidin-4-yl)methanamine
CID 78356817
zinc;N'-(1,3-benzodioxol-5-ylmethyl)-N-[2-(1,3-benzodioxol-5-ylmethylamino)ethyl]ethane-1,2-diamine;dichloride;hydrate
CID 139073879
N-(1,3-benzodioxol-5-ylmethyl)-1-(thiolan-3-yl)methanamine
CID 107131270
5-[(1,3-benzodioxol-5-ylmethylamino)methyl]pyrrolidin-2-one
CID 60727716
1,2-bis(1,3-benzodioxol-5-ylmethyl)hydrazine;hydrochloride
CID 54605734
N-(1,3-benzodioxol-5-ylmethyl)-2-fluoroethanamine
CID 80695679
1-cyclopropyl-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)methanamine
CID 60870105
N-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 11899236

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-1-[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methanamine?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-1-[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methanamine (CID 98130164) is N-(1,3-benzodioxol-5-ylmethyl)-1-[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methanamine.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-1-[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methanamine?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-1-[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methanamine is C1=C[C@H]2C[C@H]1C[C@@H]2CNCc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-1-[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methanamine?
The InChIKey is KWLZZUGXENLJCM-FPMFFAJLSA-N. The full InChI is InChI=1S/C16H19NO2/c1-3-13-5-11(1)6-14(13)9-17-8-12-2-4-15-16(7-12)19-10-18-15/h1-4,7,11,13-14,17H,5-6,8-10H2/t11-,13-,14+/m0/s1.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-1-[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methanamine?
N-(1,3-benzodioxol-5-ylmethyl)-1-[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methanamine has a molecular weight of 257.33 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-1-[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methanamine is sourced from PubChem (CID 98130164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).