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

C13H24N2O3 — CID 155354826

IUPAC[3-(aminomethyl)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]methyl nitrate
SMILESCC1CC2CC(C)(CN)CC(CO[N+](=O)[O-])(C1)C2
InChIInChI=1S/C13H24N2O3/c1-10-3-11-5-12(2,8-14)7-13(4-10,6-11)9-18-15(16)17/h10-11H,3-9,14H2,1-2H3
InChIKeyFIPCGNSAJRHFOX-UHFFFAOYSA-N
MW256.35 g/mol
LogP2.38
Rot. Bonds4

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

[3-(aminomethyl)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]methyl nitrate (PubChem CID 155354826) has the molecular formula C13H24N2O3 and a molecular weight of 256.35 g/mol. Its IUPAC name is [3-(aminomethyl)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]methyl nitrate.

Molecular Properties

Compound Name[3-(aminomethyl)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]methyl nitrate
PubChem CID155354826
Molecular FormulaC13H24N2O3
Molecular Weight256.35 g/mol
Exact Mass256.18
IUPAC Name[3-(aminomethyl)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]methyl nitrate
SMILESCC1CC2CC(C)(CN)CC(CO[N+](=O)[O-])(C1)C2
InChIInChI=1S/C13H24N2O3/c1-10-3-11-5-12(2,8-14)7-13(4-10,6-11)9-18-15(16)17/h10-11H,3-9,14H2,1-2H3
InChIKeyFIPCGNSAJRHFOX-UHFFFAOYSA-N
XLogP2.38
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 52.38
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-(aminomethyl)-3,5,7-trimethyl-3-bicyclo[3.3.1]nonanyl]methyl nitrate
CID 138666376
[3-(2-aminoethyl)-5-ethyl-1-adamantyl]methyl nitrate
CID 155354624
1-(ethoxymethyl)-3,7-dimethylbicyclo[3.3.1]nonane-3-carboxylic acid
CID 142520100
3,3,7-trimethylbicyclo[3.3.1]nonan-1-amine
CID 146861347
2-(3-nitrooxy-1-adamantyl)acetic acid
CID 3542998
2-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)-N-methylacetamide
CID 166540472
(3-amino-7-ethyl-3-methyl-1-bicyclo[3.3.1]non-4-enyl)methyl nitrate
CID 138741336
[1-[3-(aminomethyl)-5-propyl-1-adamantyl]-3-nitrooxypropan-2-yl] nitrate
CID 155645135
[3-(3-amino-5-ethyl-1-adamantyl)-2-methylpropyl] nitrate
CID 134554612
3,7-dimethyl-1-(propoxymethyl)bicyclo[3.3.1]nonane
CID 146600142
3,7-dimethylbicyclo[3.3.1]nonane-1,3-diamine
CID 170605950
3-(aminomethyl)-3,5,5-trimethylcyclohexan-1-amine;dimethyl (Z)-but-2-enedioate
CID 6442112

Frequently Asked Questions

What is the IUPAC name of [3-(aminomethyl)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]methyl nitrate?
The IUPAC name of [3-(aminomethyl)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]methyl nitrate (CID 155354826) is [3-(aminomethyl)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]methyl nitrate.
What is the SMILES notation for [3-(aminomethyl)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]methyl nitrate?
The canonical SMILES for [3-(aminomethyl)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]methyl nitrate is CC1CC2CC(C)(CN)CC(CO[N+](=O)[O-])(C1)C2.
What is the InChIKey of [3-(aminomethyl)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]methyl nitrate?
The InChIKey is FIPCGNSAJRHFOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O3/c1-10-3-11-5-12(2,8-14)7-13(4-10,6-11)9-18-15(16)17/h10-11H,3-9,14H2,1-2H3.
What are the key properties of [3-(aminomethyl)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]methyl nitrate?
[3-(aminomethyl)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]methyl nitrate has a molecular weight of 256.35 g/mol, XLogP of 2.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(aminomethyl)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]methyl nitrate is sourced from PubChem (CID 155354826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).