(1R,5S,6S)-N-benzyl-3-ethyl-6-(nitromethyl)bicyclo[3.2.0]hept-3-en-6-amine

C17H22N2O2 — CID 158725308

IUPAC(1R,5S,6S)-N-benzyl-3-ethyl-6-(nitromethyl)bicyclo[3.2.0]hept-3-en-6-amine
SMILESCCC1=C[C@@H]2[C@H](C1)C[C@]2(C[N+](=O)[O-])NCc1ccccc1
InChIInChI=1S/C17H22N2O2/c1-2-13-8-15-10-17(12-19(20)21,16(15)9-13)18-11-14-6-4-3-5-7-14/h3-7,9,15-16,18H,2,8,10-12H2,1H3/t15-,16-,17-/m1/s1
InChIKeyIKKRRRKXZZVNRQ-BRWVUGGUSA-N
MW286.37 g/mol
LogP3.17
Rot. Bonds6

About (1R,5S,6S)-N-benzyl-3-ethyl-6-(nitromethyl)bicyclo[3.2.0]hept-3-en-6-amine

(1R,5S,6S)-N-benzyl-3-ethyl-6-(nitromethyl)bicyclo[3.2.0]hept-3-en-6-amine (PubChem CID 158725308) has the molecular formula C17H22N2O2 and a molecular weight of 286.37 g/mol. Its IUPAC name is (1R,5S,6S)-N-benzyl-3-ethyl-6-(nitromethyl)bicyclo[3.2.0]hept-3-en-6-amine.

Molecular Properties

Compound Name(1R,5S,6S)-N-benzyl-3-ethyl-6-(nitromethyl)bicyclo[3.2.0]hept-3-en-6-amine
PubChem CID158725308
Molecular FormulaC17H22N2O2
Molecular Weight286.37 g/mol
Exact Mass286.17
IUPAC Name(1R,5S,6S)-N-benzyl-3-ethyl-6-(nitromethyl)bicyclo[3.2.0]hept-3-en-6-amine
SMILESCCC1=C[C@@H]2[C@H](C1)C[C@]2(C[N+](=O)[O-])NCc1ccccc1
InChIInChI=1S/C17H22N2O2/c1-2-13-8-15-10-17(12-19(20)21,16(15)9-13)18-11-14-6-4-3-5-7-14/h3-7,9,15-16,18H,2,8,10-12H2,1H3/t15-,16-,17-/m1/s1
InChIKeyIKKRRRKXZZVNRQ-BRWVUGGUSA-N
XLogP3.17
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[3-ethyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]-N'-hydroxyethanimidamide
CID 118181359
cis-(1R,2S)-N-benzyl-1-ethyl-2-phenylcyclopropan-1-amine;hydrochloride
CID 90197726
2-[(1R,5S,6S)-3-(2-fluoroethyl)-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetic acid
CID 68616025
2-[(1S,5S,6S)-3-methyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetic acid
CID 68617359
(1R,5S,6S)-3,6-bis(aminomethyl)-N-methylbicyclo[3.2.0]hept-3-en-6-amine
CID 146175604
(1R,5S,6R)-3-ethyl-6-hydroxybicyclo[3.2.0]hept-3-ene-6-sulfonic acid
CID 71582808
N-benzyl-1-ethylcyclopropan-1-amine
CID 130847049
benzenesulfonyl 2-[(1S,5S,6S)-6-(aminomethyl)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetate
CID 87306746
2-[(1S,6R)-6-(nitromethyl)-3-propan-2-yl-6-bicyclo[3.2.0]hept-3-enyl]acetic acid
CID 68617049
N-benzylpropan-1-amine;nitromethane
CID 90801656
[1-[(1R,5R,6R)-3-(methoxymethyl)-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]-2-methylpropan-2-yl] acetate
CID 151771914
N-benzyl-3,5-dimethyladamantan-1-amine
CID 4721832

Frequently Asked Questions

What is the IUPAC name of (1R,5S,6S)-N-benzyl-3-ethyl-6-(nitromethyl)bicyclo[3.2.0]hept-3-en-6-amine?
The IUPAC name of (1R,5S,6S)-N-benzyl-3-ethyl-6-(nitromethyl)bicyclo[3.2.0]hept-3-en-6-amine (CID 158725308) is (1R,5S,6S)-N-benzyl-3-ethyl-6-(nitromethyl)bicyclo[3.2.0]hept-3-en-6-amine.
What is the SMILES notation for (1R,5S,6S)-N-benzyl-3-ethyl-6-(nitromethyl)bicyclo[3.2.0]hept-3-en-6-amine?
The canonical SMILES for (1R,5S,6S)-N-benzyl-3-ethyl-6-(nitromethyl)bicyclo[3.2.0]hept-3-en-6-amine is CCC1=C[C@@H]2[C@H](C1)C[C@]2(C[N+](=O)[O-])NCc1ccccc1.
What is the InChIKey of (1R,5S,6S)-N-benzyl-3-ethyl-6-(nitromethyl)bicyclo[3.2.0]hept-3-en-6-amine?
The InChIKey is IKKRRRKXZZVNRQ-BRWVUGGUSA-N. The full InChI is InChI=1S/C17H22N2O2/c1-2-13-8-15-10-17(12-19(20)21,16(15)9-13)18-11-14-6-4-3-5-7-14/h3-7,9,15-16,18H,2,8,10-12H2,1H3/t15-,16-,17-/m1/s1.
What are the key properties of (1R,5S,6S)-N-benzyl-3-ethyl-6-(nitromethyl)bicyclo[3.2.0]hept-3-en-6-amine?
(1R,5S,6S)-N-benzyl-3-ethyl-6-(nitromethyl)bicyclo[3.2.0]hept-3-en-6-amine has a molecular weight of 286.37 g/mol, XLogP of 3.17, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,6S)-N-benzyl-3-ethyl-6-(nitromethyl)bicyclo[3.2.0]hept-3-en-6-amine is sourced from PubChem (CID 158725308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).