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

C20H36N2O3 — CID 155645179

IUPAC1-[3-(2-aminoethyl)-5,7-dipropyl-1-adamantyl]ethyl nitrate
SMILESCCCC12CC3(CCC)CC(CCN)(C1)CC(C(C)O[N+](=O)[O-])(C2)C3
InChIInChI=1S/C20H36N2O3/c1-4-6-17-10-18(7-5-2)12-19(11-17,8-9-21)15-20(13-17,14-18)16(3)25-22(23)24/h16H,4-15,21H2,1-3H3
InChIKeyVYQGCOWVSJGUKM-UHFFFAOYSA-N
MW352.52 g/mol
LogP4.86
Rot. Bonds9

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

1-[3-(2-aminoethyl)-5,7-dipropyl-1-adamantyl]ethyl nitrate (PubChem CID 155645179) has the molecular formula C20H36N2O3 and a molecular weight of 352.52 g/mol. Its IUPAC name is 1-[3-(2-aminoethyl)-5,7-dipropyl-1-adamantyl]ethyl nitrate.

Molecular Properties

Compound Name1-[3-(2-aminoethyl)-5,7-dipropyl-1-adamantyl]ethyl nitrate
PubChem CID155645179
Molecular FormulaC20H36N2O3
Molecular Weight352.52 g/mol
Exact Mass352.27
IUPAC Name1-[3-(2-aminoethyl)-5,7-dipropyl-1-adamantyl]ethyl nitrate
SMILESCCCC12CC3(CCC)CC(CCN)(C1)CC(C(C)O[N+](=O)[O-])(C2)C3
InChIInChI=1S/C20H36N2O3/c1-4-6-17-10-18(7-5-2)12-19(11-17,8-9-21)15-20(13-17,14-18)16(3)25-22(23)24/h16H,4-15,21H2,1-3H3
InChIKeyVYQGCOWVSJGUKM-UHFFFAOYSA-N
XLogP4.86
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.52
LogP ≤ 54.86
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-[3-(2-aminoethyl)-5,7-dimethyl-1-adamantyl]ethyl nitrate;hydrochloride
CID 156632322
[1-[3-(2-aminoethyl)-5,7-dipropyl-1-adamantyl]-3-nitrooxypropan-2-yl] nitrate
CID 155645153
1-[3-(2-aminoethyl)-5-methyl-1-adamantyl]ethyl nitrate
CID 155354576
3-(1-nitrooxyethyl)bicyclo[1.1.1]pentane-1-carboxylic acid
CID 178027631
1-[3-(aminomethyl)-5,7-diethyl-1-adamantyl]propyl nitrate
CID 155645164
1-[5-(2-aminoethyl)-3,7-dimethyl-7-phenyl-3-bicyclo[3.3.1]non-1-enyl]ethyl nitrate
CID 138665978
[3-[3-(aminomethyl)-5,7-diethyl-1-adamantyl]-1-nitrooxybutan-2-yl] nitrate
CID 155645133
1-[3-(2-aminoethyl)-7-ethyl-1-bicyclo[3.3.1]nonanyl]ethyl nitrate
CID 155354768
[1-[3-(aminomethyl)-5-propyl-1-adamantyl]-3-nitrooxypropan-2-yl] nitrate
CID 155645135
[3-(2-aminoethyl)-5-ethyl-1-adamantyl]methyl nitrate
CID 155354624
1-[1-(aminomethyl)-3,7-dimethyl-7-phenyl-3-bicyclo[3.3.1]nonanyl]ethyl nitrate
CID 138666373
[1-[5-(2-aminoethyl)-7,7-dimethyl-3-bicyclo[3.3.1]non-1-enyl]-2-nitrooxyethyl] nitrate
CID 164865530

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-aminoethyl)-5,7-dipropyl-1-adamantyl]ethyl nitrate?
The IUPAC name of 1-[3-(2-aminoethyl)-5,7-dipropyl-1-adamantyl]ethyl nitrate (CID 155645179) is 1-[3-(2-aminoethyl)-5,7-dipropyl-1-adamantyl]ethyl nitrate.
What is the SMILES notation for 1-[3-(2-aminoethyl)-5,7-dipropyl-1-adamantyl]ethyl nitrate?
The canonical SMILES for 1-[3-(2-aminoethyl)-5,7-dipropyl-1-adamantyl]ethyl nitrate is CCCC12CC3(CCC)CC(CCN)(C1)CC(C(C)O[N+](=O)[O-])(C2)C3.
What is the InChIKey of 1-[3-(2-aminoethyl)-5,7-dipropyl-1-adamantyl]ethyl nitrate?
The InChIKey is VYQGCOWVSJGUKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N2O3/c1-4-6-17-10-18(7-5-2)12-19(11-17,8-9-21)15-20(13-17,14-18)16(3)25-22(23)24/h16H,4-15,21H2,1-3H3.
What are the key properties of 1-[3-(2-aminoethyl)-5,7-dipropyl-1-adamantyl]ethyl nitrate?
1-[3-(2-aminoethyl)-5,7-dipropyl-1-adamantyl]ethyl nitrate has a molecular weight of 352.52 g/mol, XLogP of 4.86, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-aminoethyl)-5,7-dipropyl-1-adamantyl]ethyl nitrate is sourced from PubChem (CID 155645179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).