1-[1-(aminomethyl)-3,7-dimethyl-7-phenyl-3-bicyclo[3.3.1]nonanyl]ethyl nitrate

C20H30N2O3 — CID 138666373

IUPAC1-[1-(aminomethyl)-3,7-dimethyl-7-phenyl-3-bicyclo[3.3.1]nonanyl]ethyl nitrate
SMILESCC(O[N+](=O)[O-])C1(C)CC2CC(CN)(CC(C)(c3ccccc3)C2)C1
InChIInChI=1S/C20H30N2O3/c1-15(25-22(23)24)18(2)9-16-10-19(3,17-7-5-4-6-8-17)13-20(11-16,12-18)14-21/h4-8,15-16H,9-14,21H2,1-3H3
InChIKeyAZMZYGYHELHHJC-UHFFFAOYSA-N
MW346.47 g/mol
LogP4.09
Rot. Bonds5

About 1-[1-(aminomethyl)-3,7-dimethyl-7-phenyl-3-bicyclo[3.3.1]nonanyl]ethyl nitrate

1-[1-(aminomethyl)-3,7-dimethyl-7-phenyl-3-bicyclo[3.3.1]nonanyl]ethyl nitrate (PubChem CID 138666373) has the molecular formula C20H30N2O3 and a molecular weight of 346.47 g/mol. Its IUPAC name is 1-[1-(aminomethyl)-3,7-dimethyl-7-phenyl-3-bicyclo[3.3.1]nonanyl]ethyl nitrate.

Molecular Properties

Compound Name1-[1-(aminomethyl)-3,7-dimethyl-7-phenyl-3-bicyclo[3.3.1]nonanyl]ethyl nitrate
PubChem CID138666373
Molecular FormulaC20H30N2O3
Molecular Weight346.47 g/mol
Exact Mass346.23
IUPAC Name1-[1-(aminomethyl)-3,7-dimethyl-7-phenyl-3-bicyclo[3.3.1]nonanyl]ethyl nitrate
SMILESCC(O[N+](=O)[O-])C1(C)CC2CC(CN)(CC(C)(c3ccccc3)C2)C1
InChIInChI=1S/C20H30N2O3/c1-15(25-22(23)24)18(2)9-16-10-19(3,17-7-5-4-6-8-17)13-20(11-16,12-18)14-21/h4-8,15-16H,9-14,21H2,1-3H3
InChIKeyAZMZYGYHELHHJC-UHFFFAOYSA-N
XLogP4.09
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-[5-(aminomethyl)-3,7-dimethyl-7-phenyl-3-bicyclo[3.3.1]non-1-enyl]propyl nitrate
CID 138667013
1-[3-(2-aminoethyl)-5-methyl-1-adamantyl]ethyl nitrate
CID 155354576
(3-ethyl-5-phenyl-1-adamantyl)methanamine
CID 142519813
1-[3-(2-aminoethyl)-5,7-dimethyl-1-adamantyl]ethyl nitrate;hydrochloride
CID 156632322
[1-[3-(aminomethyl)-5-propyl-1-adamantyl]-3-nitrooxypropan-2-yl] nitrate
CID 155645135
1-[3-(2-aminoethyl)-5,7-dipropyl-1-adamantyl]ethyl nitrate
CID 155645179
ethyl 2-phenyl-2-propan-2-yloxycyclopropane-1-carboxylate
CID 568159
[(1R)-2-fluoro-1-phenylcyclopropyl]methanamine
CID 126843009
methyl N-[(1S,2R)-2-(hydroxymethyl)-1-(3-nitrophenyl)cyclopropyl]carbamate
CID 71203985
[3-(2-aminoethyl)-5-ethyl-1-adamantyl]methyl nitrate
CID 155354624
1-[3-(2-aminoethyl)-7-ethyl-1-bicyclo[3.3.1]nonanyl]ethyl nitrate
CID 155354768

Frequently Asked Questions

What is the IUPAC name of 1-[1-(aminomethyl)-3,7-dimethyl-7-phenyl-3-bicyclo[3.3.1]nonanyl]ethyl nitrate?
The IUPAC name of 1-[1-(aminomethyl)-3,7-dimethyl-7-phenyl-3-bicyclo[3.3.1]nonanyl]ethyl nitrate (CID 138666373) is 1-[1-(aminomethyl)-3,7-dimethyl-7-phenyl-3-bicyclo[3.3.1]nonanyl]ethyl nitrate.
What is the SMILES notation for 1-[1-(aminomethyl)-3,7-dimethyl-7-phenyl-3-bicyclo[3.3.1]nonanyl]ethyl nitrate?
The canonical SMILES for 1-[1-(aminomethyl)-3,7-dimethyl-7-phenyl-3-bicyclo[3.3.1]nonanyl]ethyl nitrate is CC(O[N+](=O)[O-])C1(C)CC2CC(CN)(CC(C)(c3ccccc3)C2)C1.
What is the InChIKey of 1-[1-(aminomethyl)-3,7-dimethyl-7-phenyl-3-bicyclo[3.3.1]nonanyl]ethyl nitrate?
The InChIKey is AZMZYGYHELHHJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O3/c1-15(25-22(23)24)18(2)9-16-10-19(3,17-7-5-4-6-8-17)13-20(11-16,12-18)14-21/h4-8,15-16H,9-14,21H2,1-3H3.
What are the key properties of 1-[1-(aminomethyl)-3,7-dimethyl-7-phenyl-3-bicyclo[3.3.1]nonanyl]ethyl nitrate?
1-[1-(aminomethyl)-3,7-dimethyl-7-phenyl-3-bicyclo[3.3.1]nonanyl]ethyl nitrate has a molecular weight of 346.47 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(aminomethyl)-3,7-dimethyl-7-phenyl-3-bicyclo[3.3.1]nonanyl]ethyl nitrate is sourced from PubChem (CID 138666373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).