[3-[3-(aminomethyl)-5,7-diethyl-1-adamantyl]-1-nitrooxybutan-2-yl] nitrate

C19H33N3O6 — CID 155645133

IUPAC[3-[3-(aminomethyl)-5,7-diethyl-1-adamantyl]-1-nitrooxybutan-2-yl] nitrate
SMILESCCC12CC3(CC)CC(CN)(C1)CC(C(C)C(CO[N+](=O)[O-])O[N+](=O)[O-])(C2)C3
InChIInChI=1S/C19H33N3O6/c1-4-16-7-17(5-2)9-18(8-16,13-20)12-19(10-16,11-17)14(3)15(28-22(25)26)6-27-21(23)24/h14-15H,4-13,20H2,1-3H3
InChIKeyLFMKMOFADWKZMR-UHFFFAOYSA-N
MW399.49 g/mol
LogP3.51
Rot. Bonds10

About [3-[3-(aminomethyl)-5,7-diethyl-1-adamantyl]-1-nitrooxybutan-2-yl] nitrate

[3-[3-(aminomethyl)-5,7-diethyl-1-adamantyl]-1-nitrooxybutan-2-yl] nitrate (PubChem CID 155645133) has the molecular formula C19H33N3O6 and a molecular weight of 399.49 g/mol. Its IUPAC name is [3-[3-(aminomethyl)-5,7-diethyl-1-adamantyl]-1-nitrooxybutan-2-yl] nitrate.

Molecular Properties

Compound Name[3-[3-(aminomethyl)-5,7-diethyl-1-adamantyl]-1-nitrooxybutan-2-yl] nitrate
PubChem CID155645133
Molecular FormulaC19H33N3O6
Molecular Weight399.49 g/mol
Exact Mass399.24
IUPAC Name[3-[3-(aminomethyl)-5,7-diethyl-1-adamantyl]-1-nitrooxybutan-2-yl] nitrate
SMILESCCC12CC3(CC)CC(CN)(C1)CC(C(C)C(CO[N+](=O)[O-])O[N+](=O)[O-])(C2)C3
InChIInChI=1S/C19H33N3O6/c1-4-16-7-17(5-2)9-18(8-16,13-20)12-19(10-16,11-17)14(3)15(28-22(25)26)6-27-21(23)24/h14-15H,4-13,20H2,1-3H3
InChIKeyLFMKMOFADWKZMR-UHFFFAOYSA-N
XLogP3.51
TPSA130.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of [3-[3-(aminomethyl)-5,7-diethyl-1-adamantyl]-1-nitrooxybutan-2-yl] nitrate?
The IUPAC name of [3-[3-(aminomethyl)-5,7-diethyl-1-adamantyl]-1-nitrooxybutan-2-yl] nitrate (CID 155645133) is [3-[3-(aminomethyl)-5,7-diethyl-1-adamantyl]-1-nitrooxybutan-2-yl] nitrate.
What is the SMILES notation for [3-[3-(aminomethyl)-5,7-diethyl-1-adamantyl]-1-nitrooxybutan-2-yl] nitrate?
The canonical SMILES for [3-[3-(aminomethyl)-5,7-diethyl-1-adamantyl]-1-nitrooxybutan-2-yl] nitrate is CCC12CC3(CC)CC(CN)(C1)CC(C(C)C(CO[N+](=O)[O-])O[N+](=O)[O-])(C2)C3.
What is the InChIKey of [3-[3-(aminomethyl)-5,7-diethyl-1-adamantyl]-1-nitrooxybutan-2-yl] nitrate?
The InChIKey is LFMKMOFADWKZMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N3O6/c1-4-16-7-17(5-2)9-18(8-16,13-20)12-19(10-16,11-17)14(3)15(28-22(25)26)6-27-21(23)24/h14-15H,4-13,20H2,1-3H3.
What are the key properties of [3-[3-(aminomethyl)-5,7-diethyl-1-adamantyl]-1-nitrooxybutan-2-yl] nitrate?
[3-[3-(aminomethyl)-5,7-diethyl-1-adamantyl]-1-nitrooxybutan-2-yl] nitrate has a molecular weight of 399.49 g/mol, XLogP of 3.51, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-(aminomethyl)-5,7-diethyl-1-adamantyl]-1-nitrooxybutan-2-yl] nitrate is sourced from PubChem (CID 155645133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).