[1-[3-(2-aminoethyl)-5,7-dipropyl-1-adamantyl]-3-nitrooxypropan-2-yl] nitrate

C21H37N3O6 — CID 155645153

IUPAC[1-[3-(2-aminoethyl)-5,7-dipropyl-1-adamantyl]-3-nitrooxypropan-2-yl] nitrate
SMILESCCCC12CC3(CCC)CC(CCN)(C1)CC(CC(CO[N+](=O)[O-])O[N+](=O)[O-])(C2)C3
InChIInChI=1S/C21H37N3O6/c1-3-5-18-11-19(6-4-2)13-20(12-18,7-8-22)16-21(14-18,15-19)9-17(30-24(27)28)10-29-23(25)26/h17H,3-16,22H2,1-2H3
InChIKeyYWEGMZQHDQWYSM-UHFFFAOYSA-N
MW427.54 g/mol
LogP4.44
Rot. Bonds13

About [1-[3-(2-aminoethyl)-5,7-dipropyl-1-adamantyl]-3-nitrooxypropan-2-yl] nitrate

[1-[3-(2-aminoethyl)-5,7-dipropyl-1-adamantyl]-3-nitrooxypropan-2-yl] nitrate (PubChem CID 155645153) has the molecular formula C21H37N3O6 and a molecular weight of 427.54 g/mol. Its IUPAC name is [1-[3-(2-aminoethyl)-5,7-dipropyl-1-adamantyl]-3-nitrooxypropan-2-yl] nitrate.

Molecular Properties

Compound Name[1-[3-(2-aminoethyl)-5,7-dipropyl-1-adamantyl]-3-nitrooxypropan-2-yl] nitrate
PubChem CID155645153
Molecular FormulaC21H37N3O6
Molecular Weight427.54 g/mol
Exact Mass427.27
IUPAC Name[1-[3-(2-aminoethyl)-5,7-dipropyl-1-adamantyl]-3-nitrooxypropan-2-yl] nitrate
SMILESCCCC12CC3(CCC)CC(CCN)(C1)CC(CC(CO[N+](=O)[O-])O[N+](=O)[O-])(C2)C3
InChIInChI=1S/C21H37N3O6/c1-3-5-18-11-19(6-4-2)13-20(12-18,7-8-22)16-21(14-18,15-19)9-17(30-24(27)28)10-29-23(25)26/h17H,3-16,22H2,1-2H3
InChIKeyYWEGMZQHDQWYSM-UHFFFAOYSA-N
XLogP4.44
TPSA130.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.54
LogP ≤ 54.44
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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Related Compounds

[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
bis(1,3-dinitrooxypropan-2-yl nitrate);ethanol
CID 174833415
(1-amino-3-nitrooxypropan-2-yl) nitrate;nitric acid
CID 44561661
1,3-dinitrooxypropan-2-yl nitrate;propan-2-one
CID 163604435
[3-(2-aminoethyl)-5-ethyl-1-adamantyl]methyl nitrate
CID 155354624
[3-[3-(aminomethyl)-5,7-diethyl-1-adamantyl]-1-nitrooxybutan-2-yl] nitrate
CID 155645133
1-[3-(2-aminoethyl)-5,7-dimethyl-1-adamantyl]ethyl nitrate;hydrochloride
CID 156632322
[1-[5-(2-aminoethyl)-7,7-dimethyl-3-bicyclo[3.3.1]non-1-enyl]-2-nitrooxyethyl] nitrate
CID 164865530
1,3-dinitrooxypropan-2-yl nitrate;octanoic acid
CID 130366765
[6-(methylamino)-1-nitrooxy-6-oxohexan-2-yl] nitrate
CID 145162030
methane;pentan-3-yl nitrate;propyl nitrate
CID 158381484

Frequently Asked Questions

What is the IUPAC name of [1-[3-(2-aminoethyl)-5,7-dipropyl-1-adamantyl]-3-nitrooxypropan-2-yl] nitrate?
The IUPAC name of [1-[3-(2-aminoethyl)-5,7-dipropyl-1-adamantyl]-3-nitrooxypropan-2-yl] nitrate (CID 155645153) is [1-[3-(2-aminoethyl)-5,7-dipropyl-1-adamantyl]-3-nitrooxypropan-2-yl] nitrate.
What is the SMILES notation for [1-[3-(2-aminoethyl)-5,7-dipropyl-1-adamantyl]-3-nitrooxypropan-2-yl] nitrate?
The canonical SMILES for [1-[3-(2-aminoethyl)-5,7-dipropyl-1-adamantyl]-3-nitrooxypropan-2-yl] nitrate is CCCC12CC3(CCC)CC(CCN)(C1)CC(CC(CO[N+](=O)[O-])O[N+](=O)[O-])(C2)C3.
What is the InChIKey of [1-[3-(2-aminoethyl)-5,7-dipropyl-1-adamantyl]-3-nitrooxypropan-2-yl] nitrate?
The InChIKey is YWEGMZQHDQWYSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N3O6/c1-3-5-18-11-19(6-4-2)13-20(12-18,7-8-22)16-21(14-18,15-19)9-17(30-24(27)28)10-29-23(25)26/h17H,3-16,22H2,1-2H3.
What are the key properties of [1-[3-(2-aminoethyl)-5,7-dipropyl-1-adamantyl]-3-nitrooxypropan-2-yl] nitrate?
[1-[3-(2-aminoethyl)-5,7-dipropyl-1-adamantyl]-3-nitrooxypropan-2-yl] nitrate has a molecular weight of 427.54 g/mol, XLogP of 4.44, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-(2-aminoethyl)-5,7-dipropyl-1-adamantyl]-3-nitrooxypropan-2-yl] nitrate is sourced from PubChem (CID 155645153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).