1-[5-(2-aminoethyl)-3,7-dimethyl-7-phenyl-3-bicyclo[3.3.1]non-1-enyl]ethyl nitrate

C21H30N2O3 — CID 138665978

IUPAC1-[5-(2-aminoethyl)-3,7-dimethyl-7-phenyl-3-bicyclo[3.3.1]non-1-enyl]ethyl nitrate
SMILESCC(O[N+](=O)[O-])C1(C)C=C2CC(CCN)(CC(C)(c3ccccc3)C2)C1
InChIInChI=1S/C21H30N2O3/c1-16(26-23(24)25)19(2)11-17-12-20(3,18-7-5-4-6-8-18)15-21(13-17,14-19)9-10-22/h4-8,11,16H,9-10,12-15,22H2,1-3H3
InChIKeyIFFHNFAPEKWREG-UHFFFAOYSA-N
MW358.48 g/mol
LogP4.40
Rot. Bonds6

About 1-[5-(2-aminoethyl)-3,7-dimethyl-7-phenyl-3-bicyclo[3.3.1]non-1-enyl]ethyl nitrate

1-[5-(2-aminoethyl)-3,7-dimethyl-7-phenyl-3-bicyclo[3.3.1]non-1-enyl]ethyl nitrate (PubChem CID 138665978) has the molecular formula C21H30N2O3 and a molecular weight of 358.48 g/mol. Its IUPAC name is 1-[5-(2-aminoethyl)-3,7-dimethyl-7-phenyl-3-bicyclo[3.3.1]non-1-enyl]ethyl nitrate.

Molecular Properties

Compound Name1-[5-(2-aminoethyl)-3,7-dimethyl-7-phenyl-3-bicyclo[3.3.1]non-1-enyl]ethyl nitrate
PubChem CID138665978
Molecular FormulaC21H30N2O3
Molecular Weight358.48 g/mol
Exact Mass358.23
IUPAC Name1-[5-(2-aminoethyl)-3,7-dimethyl-7-phenyl-3-bicyclo[3.3.1]non-1-enyl]ethyl nitrate
SMILESCC(O[N+](=O)[O-])C1(C)C=C2CC(CCN)(CC(C)(c3ccccc3)C2)C1
InChIInChI=1S/C21H30N2O3/c1-16(26-23(24)25)19(2)11-17-12-20(3,18-7-5-4-6-8-18)15-21(13-17,14-19)9-10-22/h4-8,11,16H,9-10,12-15,22H2,1-3H3
InChIKeyIFFHNFAPEKWREG-UHFFFAOYSA-N
XLogP4.40
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

1-[5-(aminomethyl)-3,7-dimethyl-7-phenyl-3-bicyclo[3.3.1]non-1-enyl]propyl nitrate
CID 138667013
1-[1-(aminomethyl)-3,7-dimethyl-7-phenyl-3-bicyclo[3.3.1]nonanyl]ethyl nitrate
CID 138666373
1-[3-(2-aminoethyl)-5,7-dimethyl-1-adamantyl]ethyl nitrate;hydrochloride
CID 156632322
1-[3-(2-aminoethyl)-5-methyl-1-adamantyl]ethyl nitrate
CID 155354576
[1-[5-(2-aminoethyl)-7,7-dimethyl-3-bicyclo[3.3.1]non-1-enyl]-2-nitrooxyethyl] nitrate
CID 164865530
5-methyl-5-phenylcyclohexane-1,3-dione
CID 21286276
1-(4-aminobutan-2-yl)-3-methyl-3-phenylpyrrolidine-2,5-dione
CID 55033422
ethyl 2-[4-(2-ethoxy-2-oxoethyl)-6-nitro-6-phenyl-1,4-diazepan-1-yl]acetate
CID 102189054
benzyl 3-methyl-2-nitrobutanoate
CID 134994512
(3-amino-7-ethyl-3-methyl-1-bicyclo[3.3.1]non-4-enyl)methyl nitrate
CID 138741336
nitric acid;1-phenylethanol
CID 67855225
(1S,2S)-1-nitro-2-phenylethane-1,2-diol
CID 101193142

Frequently Asked Questions

What is the IUPAC name of 1-[5-(2-aminoethyl)-3,7-dimethyl-7-phenyl-3-bicyclo[3.3.1]non-1-enyl]ethyl nitrate?
The IUPAC name of 1-[5-(2-aminoethyl)-3,7-dimethyl-7-phenyl-3-bicyclo[3.3.1]non-1-enyl]ethyl nitrate (CID 138665978) is 1-[5-(2-aminoethyl)-3,7-dimethyl-7-phenyl-3-bicyclo[3.3.1]non-1-enyl]ethyl nitrate.
What is the SMILES notation for 1-[5-(2-aminoethyl)-3,7-dimethyl-7-phenyl-3-bicyclo[3.3.1]non-1-enyl]ethyl nitrate?
The canonical SMILES for 1-[5-(2-aminoethyl)-3,7-dimethyl-7-phenyl-3-bicyclo[3.3.1]non-1-enyl]ethyl nitrate is CC(O[N+](=O)[O-])C1(C)C=C2CC(CCN)(CC(C)(c3ccccc3)C2)C1.
What is the InChIKey of 1-[5-(2-aminoethyl)-3,7-dimethyl-7-phenyl-3-bicyclo[3.3.1]non-1-enyl]ethyl nitrate?
The InChIKey is IFFHNFAPEKWREG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O3/c1-16(26-23(24)25)19(2)11-17-12-20(3,18-7-5-4-6-8-18)15-21(13-17,14-19)9-10-22/h4-8,11,16H,9-10,12-15,22H2,1-3H3.
What are the key properties of 1-[5-(2-aminoethyl)-3,7-dimethyl-7-phenyl-3-bicyclo[3.3.1]non-1-enyl]ethyl nitrate?
1-[5-(2-aminoethyl)-3,7-dimethyl-7-phenyl-3-bicyclo[3.3.1]non-1-enyl]ethyl nitrate has a molecular weight of 358.48 g/mol, XLogP of 4.40, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2-aminoethyl)-3,7-dimethyl-7-phenyl-3-bicyclo[3.3.1]non-1-enyl]ethyl nitrate is sourced from PubChem (CID 138665978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).