1-[3-(aminomethyl)-5,7-diethyl-1-adamantyl]propyl nitrate

C18H32N2O3 — CID 155645164

IUPAC1-[3-(aminomethyl)-5,7-diethyl-1-adamantyl]propyl nitrate
SMILESCCC(O[N+](=O)[O-])C12CC3(CC)CC(CC)(CC(CN)(C3)C1)C2
InChIInChI=1S/C18H32N2O3/c1-4-14(23-20(21)22)18-10-15(5-2)7-16(6-3,11-18)9-17(8-15,12-18)13-19/h14H,4-13,19H2,1-3H3
InChIKeyDWVWGXWVZIAZBM-UHFFFAOYSA-N
MW324.47 g/mol
LogP4.08
Rot. Bonds7

About 1-[3-(aminomethyl)-5,7-diethyl-1-adamantyl]propyl nitrate

1-[3-(aminomethyl)-5,7-diethyl-1-adamantyl]propyl nitrate (PubChem CID 155645164) has the molecular formula C18H32N2O3 and a molecular weight of 324.47 g/mol. Its IUPAC name is 1-[3-(aminomethyl)-5,7-diethyl-1-adamantyl]propyl nitrate.

Molecular Properties

Compound Name1-[3-(aminomethyl)-5,7-diethyl-1-adamantyl]propyl nitrate
PubChem CID155645164
Molecular FormulaC18H32N2O3
Molecular Weight324.47 g/mol
Exact Mass324.24
IUPAC Name1-[3-(aminomethyl)-5,7-diethyl-1-adamantyl]propyl nitrate
SMILESCCC(O[N+](=O)[O-])C12CC3(CC)CC(CC)(CC(CN)(C3)C1)C2
InChIInChI=1S/C18H32N2O3/c1-4-14(23-20(21)22)18-10-15(5-2)7-16(6-3,11-18)9-17(8-15,12-18)13-19/h14H,4-13,19H2,1-3H3
InChIKeyDWVWGXWVZIAZBM-UHFFFAOYSA-N
XLogP4.08
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.47
LogP ≤ 54.08
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-[3-(aminomethyl)-5,7-diethyl-1-adamantyl]-1-nitrooxybutan-2-yl] nitrate
CID 155645133
1-[3-(2-aminoethyl)-5,7-dipropyl-1-adamantyl]ethyl nitrate
CID 155645179
1-chloropropyl nitrate
CID 18927537
1-[5-(aminomethyl)-3,7-dimethyl-7-phenyl-3-bicyclo[3.3.1]non-1-enyl]propyl nitrate
CID 138667013
[1-[3-(aminomethyl)-5-propyl-1-adamantyl]-3-nitrooxypropan-2-yl] nitrate
CID 155645135
1-[3-(2-aminoethyl)-5,7-dimethyl-1-adamantyl]ethyl nitrate;hydrochloride
CID 156632322
[3-(methoxymethyl)-1-bicyclo[1.1.1]pentanyl]methanamine
CID 155893295
[1-[3-(2-aminoethyl)-5,7-dipropyl-1-adamantyl]-3-nitrooxypropan-2-yl] nitrate
CID 155645153
[3-(2-aminoethyl)-5-ethyl-1-adamantyl]methyl nitrate
CID 155354624
1-[3-(2-aminoethyl)-5-methyl-1-adamantyl]ethyl nitrate
CID 155354576
1-nitrobutan-2-yl nitrate
CID 18714867
[3-(3-amino-5-ethyl-1-adamantyl)-2-methylpropyl] nitrate
CID 134554612

Frequently Asked Questions

What is the IUPAC name of 1-[3-(aminomethyl)-5,7-diethyl-1-adamantyl]propyl nitrate?
The IUPAC name of 1-[3-(aminomethyl)-5,7-diethyl-1-adamantyl]propyl nitrate (CID 155645164) is 1-[3-(aminomethyl)-5,7-diethyl-1-adamantyl]propyl nitrate.
What is the SMILES notation for 1-[3-(aminomethyl)-5,7-diethyl-1-adamantyl]propyl nitrate?
The canonical SMILES for 1-[3-(aminomethyl)-5,7-diethyl-1-adamantyl]propyl nitrate is CCC(O[N+](=O)[O-])C12CC3(CC)CC(CC)(CC(CN)(C3)C1)C2.
What is the InChIKey of 1-[3-(aminomethyl)-5,7-diethyl-1-adamantyl]propyl nitrate?
The InChIKey is DWVWGXWVZIAZBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N2O3/c1-4-14(23-20(21)22)18-10-15(5-2)7-16(6-3,11-18)9-17(8-15,12-18)13-19/h14H,4-13,19H2,1-3H3.
What are the key properties of 1-[3-(aminomethyl)-5,7-diethyl-1-adamantyl]propyl nitrate?
1-[3-(aminomethyl)-5,7-diethyl-1-adamantyl]propyl nitrate has a molecular weight of 324.47 g/mol, XLogP of 4.08, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(aminomethyl)-5,7-diethyl-1-adamantyl]propyl nitrate is sourced from PubChem (CID 155645164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).