[1-(aminomethyl)-3,5,7-trimethyl-3-bicyclo[3.3.1]nonanyl]methyl nitrate

C14H26N2O3 — CID 138666376

IUPAC[1-(aminomethyl)-3,5,7-trimethyl-3-bicyclo[3.3.1]nonanyl]methyl nitrate
SMILESCC1CC2(C)CC(C)(CO[N+](=O)[O-])CC(CN)(C1)C2
InChIInChI=1S/C14H26N2O3/c1-11-4-12(2)6-13(3,10-19-16(17)18)8-14(5-11,7-12)9-15/h11H,4-10,15H2,1-3H3
InChIKeyPZSDSIHWTAYZBS-UHFFFAOYSA-N
MW270.37 g/mol
LogP2.77
Rot. Bonds4

About [1-(aminomethyl)-3,5,7-trimethyl-3-bicyclo[3.3.1]nonanyl]methyl nitrate

[1-(aminomethyl)-3,5,7-trimethyl-3-bicyclo[3.3.1]nonanyl]methyl nitrate (PubChem CID 138666376) has the molecular formula C14H26N2O3 and a molecular weight of 270.37 g/mol. Its IUPAC name is [1-(aminomethyl)-3,5,7-trimethyl-3-bicyclo[3.3.1]nonanyl]methyl nitrate.

Molecular Properties

Compound Name[1-(aminomethyl)-3,5,7-trimethyl-3-bicyclo[3.3.1]nonanyl]methyl nitrate
PubChem CID138666376
Molecular FormulaC14H26N2O3
Molecular Weight270.37 g/mol
Exact Mass270.19
IUPAC Name[1-(aminomethyl)-3,5,7-trimethyl-3-bicyclo[3.3.1]nonanyl]methyl nitrate
SMILESCC1CC2(C)CC(C)(CO[N+](=O)[O-])CC(CN)(C1)C2
InChIInChI=1S/C14H26N2O3/c1-11-4-12(2)6-13(3,10-19-16(17)18)8-14(5-11,7-12)9-15/h11H,4-10,15H2,1-3H3
InChIKeyPZSDSIHWTAYZBS-UHFFFAOYSA-N
XLogP2.77
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 52.77
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

[3-(aminomethyl)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]methyl nitrate
CID 155354826
[3-(2-aminoethyl)-5-ethyl-1-adamantyl]methyl nitrate
CID 155354624
1,3,5,7-tetramethyl-3-prop-2-enylbicyclo[3.3.1]nonane
CID 143368961
[1-[3-(aminomethyl)-5-propyl-1-adamantyl]-3-nitrooxypropan-2-yl] nitrate
CID 155645135
2-[(1R,3R,5R,7R)-3-(aminomethyl)-5-methyl-1-adamantyl]ethanamine
CID 98064934
1-[3-(2-aminoethyl)-5-methyl-1-adamantyl]ethyl nitrate
CID 155354576
(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl nitrate
CID 141421485
(3-amino-7-ethyl-3-methyl-1-bicyclo[3.3.1]non-4-enyl)methyl nitrate
CID 138741336
[4-(aminomethyl)cyclohexyl]methyl nitrate
CID 22106779
1-(methoxymethyl)-1,3,3,5-tetramethylcyclohexane
CID 20692115
1-[1-(aminomethyl)-3,7-dimethyl-7-phenyl-3-bicyclo[3.3.1]nonanyl]ethyl nitrate
CID 138666373
CID 58747656
CID 58747656

Frequently Asked Questions

What is the IUPAC name of [1-(aminomethyl)-3,5,7-trimethyl-3-bicyclo[3.3.1]nonanyl]methyl nitrate?
The IUPAC name of [1-(aminomethyl)-3,5,7-trimethyl-3-bicyclo[3.3.1]nonanyl]methyl nitrate (CID 138666376) is [1-(aminomethyl)-3,5,7-trimethyl-3-bicyclo[3.3.1]nonanyl]methyl nitrate.
What is the SMILES notation for [1-(aminomethyl)-3,5,7-trimethyl-3-bicyclo[3.3.1]nonanyl]methyl nitrate?
The canonical SMILES for [1-(aminomethyl)-3,5,7-trimethyl-3-bicyclo[3.3.1]nonanyl]methyl nitrate is CC1CC2(C)CC(C)(CO[N+](=O)[O-])CC(CN)(C1)C2.
What is the InChIKey of [1-(aminomethyl)-3,5,7-trimethyl-3-bicyclo[3.3.1]nonanyl]methyl nitrate?
The InChIKey is PZSDSIHWTAYZBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O3/c1-11-4-12(2)6-13(3,10-19-16(17)18)8-14(5-11,7-12)9-15/h11H,4-10,15H2,1-3H3.
What are the key properties of [1-(aminomethyl)-3,5,7-trimethyl-3-bicyclo[3.3.1]nonanyl]methyl nitrate?
[1-(aminomethyl)-3,5,7-trimethyl-3-bicyclo[3.3.1]nonanyl]methyl nitrate has a molecular weight of 270.37 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(aminomethyl)-3,5,7-trimethyl-3-bicyclo[3.3.1]nonanyl]methyl nitrate is sourced from PubChem (CID 138666376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).