1-[5-(aminomethyl)-3,7-dimethyl-7-phenyl-3-bicyclo[3.3.1]non-1-enyl]propyl nitrate

C21H30N2O3 — CID 138667013

IUPAC1-[5-(aminomethyl)-3,7-dimethyl-7-phenyl-3-bicyclo[3.3.1]non-1-enyl]propyl nitrate
SMILESCCC(O[N+](=O)[O-])C1(C)C=C2CC(CN)(CC(C)(c3ccccc3)C2)C1
InChIInChI=1S/C21H30N2O3/c1-4-18(26-23(24)25)20(3)11-16-10-19(2,17-8-6-5-7-9-17)13-21(12-16,14-20)15-22/h5-9,11,18H,4,10,12-15,22H2,1-3H3
InChIKeyOYNQPVBPDOQRCX-UHFFFAOYSA-N
MW358.48 g/mol
LogP4.40
Rot. Bonds6

About 1-[5-(aminomethyl)-3,7-dimethyl-7-phenyl-3-bicyclo[3.3.1]non-1-enyl]propyl nitrate

1-[5-(aminomethyl)-3,7-dimethyl-7-phenyl-3-bicyclo[3.3.1]non-1-enyl]propyl nitrate (PubChem CID 138667013) has the molecular formula C21H30N2O3 and a molecular weight of 358.48 g/mol. Its IUPAC name is 1-[5-(aminomethyl)-3,7-dimethyl-7-phenyl-3-bicyclo[3.3.1]non-1-enyl]propyl nitrate.

Molecular Properties

Compound Name1-[5-(aminomethyl)-3,7-dimethyl-7-phenyl-3-bicyclo[3.3.1]non-1-enyl]propyl nitrate
PubChem CID138667013
Molecular FormulaC21H30N2O3
Molecular Weight358.48 g/mol
Exact Mass358.23
IUPAC Name1-[5-(aminomethyl)-3,7-dimethyl-7-phenyl-3-bicyclo[3.3.1]non-1-enyl]propyl nitrate
SMILESCCC(O[N+](=O)[O-])C1(C)C=C2CC(CN)(CC(C)(c3ccccc3)C2)C1
InChIInChI=1S/C21H30N2O3/c1-4-18(26-23(24)25)20(3)11-16-10-19(2,17-8-6-5-7-9-17)13-21(12-16,14-20)15-22/h5-9,11,18H,4,10,12-15,22H2,1-3H3
InChIKeyOYNQPVBPDOQRCX-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-(2-aminoethyl)-3,7-dimethyl-7-phenyl-3-bicyclo[3.3.1]non-1-enyl]ethyl nitrate
CID 138665978
1-[1-(aminomethyl)-3,7-dimethyl-7-phenyl-3-bicyclo[3.3.1]nonanyl]ethyl nitrate
CID 138666373
nitro 2-phenylbutanoate
CID 69413805
ethyl 2-[4-(2-ethoxy-2-oxoethyl)-6-nitro-6-phenyl-1,4-diazepan-1-yl]acetate
CID 102189054
[1-[5-(2-aminoethyl)-7,7-dimethyl-3-bicyclo[3.3.1]non-1-enyl]-2-nitrooxyethyl] nitrate
CID 164865530
1-(1-aminobutan-2-yl)-3-methyl-3-phenylpyrrolidine-2,5-dione
CID 65191301
[3-(4-nitrophenyl)-3-phenyloxiran-2-yl]methyl hydrogen carbonate
CID 22125962
[(2S,3S)-3-(4-nitrophenyl)-3-phenyloxiran-2-yl]methyl hydrogen carbonate
CID 87642764
(1S,2S)-1-nitro-2-phenylethane-1,2-diol
CID 101193142
5-methyl-5-phenylcyclohexane-1,3-dione
CID 21286276
nitrobenzene;propanamide
CID 91549320
1-(2-phenylcyclohex-3-en-1-yl)propyl nitrate
CID 90376548

Frequently Asked Questions

What is the IUPAC name of 1-[5-(aminomethyl)-3,7-dimethyl-7-phenyl-3-bicyclo[3.3.1]non-1-enyl]propyl nitrate?
The IUPAC name of 1-[5-(aminomethyl)-3,7-dimethyl-7-phenyl-3-bicyclo[3.3.1]non-1-enyl]propyl nitrate (CID 138667013) is 1-[5-(aminomethyl)-3,7-dimethyl-7-phenyl-3-bicyclo[3.3.1]non-1-enyl]propyl nitrate.
What is the SMILES notation for 1-[5-(aminomethyl)-3,7-dimethyl-7-phenyl-3-bicyclo[3.3.1]non-1-enyl]propyl nitrate?
The canonical SMILES for 1-[5-(aminomethyl)-3,7-dimethyl-7-phenyl-3-bicyclo[3.3.1]non-1-enyl]propyl nitrate is CCC(O[N+](=O)[O-])C1(C)C=C2CC(CN)(CC(C)(c3ccccc3)C2)C1.
What is the InChIKey of 1-[5-(aminomethyl)-3,7-dimethyl-7-phenyl-3-bicyclo[3.3.1]non-1-enyl]propyl nitrate?
The InChIKey is OYNQPVBPDOQRCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O3/c1-4-18(26-23(24)25)20(3)11-16-10-19(2,17-8-6-5-7-9-17)13-21(12-16,14-20)15-22/h5-9,11,18H,4,10,12-15,22H2,1-3H3.
What are the key properties of 1-[5-(aminomethyl)-3,7-dimethyl-7-phenyl-3-bicyclo[3.3.1]non-1-enyl]propyl nitrate?
1-[5-(aminomethyl)-3,7-dimethyl-7-phenyl-3-bicyclo[3.3.1]non-1-enyl]propyl 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-(aminomethyl)-3,7-dimethyl-7-phenyl-3-bicyclo[3.3.1]non-1-enyl]propyl nitrate is sourced from PubChem (CID 138667013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).