[3-(2-aminoethyl)-5-ethyl-1-adamantyl]methyl nitrate

C15H26N2O3 — CID 155354624

IUPAC[3-(2-aminoethyl)-5-ethyl-1-adamantyl]methyl nitrate
SMILESCCC12CC3CC(CCN)(C1)CC(CO[N+](=O)[O-])(C3)C2
InChIInChI=1S/C15H26N2O3/c1-2-13-5-12-6-14(8-13,3-4-16)10-15(7-12,9-13)11-20-17(18)19/h12H,2-11,16H2,1H3
InChIKeyOLVZPKLEXORZDR-UHFFFAOYSA-N
MW282.38 g/mol
LogP2.91
Rot. Bonds6

About [3-(2-aminoethyl)-5-ethyl-1-adamantyl]methyl nitrate

[3-(2-aminoethyl)-5-ethyl-1-adamantyl]methyl nitrate (PubChem CID 155354624) has the molecular formula C15H26N2O3 and a molecular weight of 282.38 g/mol. Its IUPAC name is [3-(2-aminoethyl)-5-ethyl-1-adamantyl]methyl nitrate.

Molecular Properties

Compound Name[3-(2-aminoethyl)-5-ethyl-1-adamantyl]methyl nitrate
PubChem CID155354624
Molecular FormulaC15H26N2O3
Molecular Weight282.38 g/mol
Exact Mass282.19
IUPAC Name[3-(2-aminoethyl)-5-ethyl-1-adamantyl]methyl nitrate
SMILESCCC12CC3CC(CCN)(C1)CC(CO[N+](=O)[O-])(C3)C2
InChIInChI=1S/C15H26N2O3/c1-2-13-5-12-6-14(8-13,3-4-16)10-15(7-12,9-13)11-20-17(18)19/h12H,2-11,16H2,1H3
InChIKeyOLVZPKLEXORZDR-UHFFFAOYSA-N
XLogP2.91
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 52.91
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-amino-5-ethyl-1-adamantyl)-2-methylpropyl] nitrate
CID 134554612
[3-(aminomethyl)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]methyl nitrate
CID 155354826
1,3,5-triethyladamantane
CID 21415733
1-ethyl-3,5-dipropyladamantane
CID 609649
[1-[3-(aminomethyl)-5-propyl-1-adamantyl]-3-nitrooxypropan-2-yl] nitrate
CID 155645135
1-[3-(2-aminoethyl)-5-methyl-1-adamantyl]ethyl nitrate
CID 155354576
[1-[3-(2-aminoethyl)-5,7-dipropyl-1-adamantyl]-3-nitrooxypropan-2-yl] nitrate
CID 155645153
2-[(1R,3R,5R,7R)-3-(aminomethyl)-5-methyl-1-adamantyl]ethanamine
CID 98064934
2-[3-(2-aminoethyl)-1-adamantyl]ethanamine
CID 818513
1-[3-(2-aminoethyl)-5,7-dipropyl-1-adamantyl]ethyl nitrate
CID 155645179
2-[3-(2-aminoethyl)-1-adamantyl]ethanamine;dihydrochloride
CID 53444440
[1-(aminomethyl)-3,5,7-trimethyl-3-bicyclo[3.3.1]nonanyl]methyl nitrate
CID 138666376

Frequently Asked Questions

What is the IUPAC name of [3-(2-aminoethyl)-5-ethyl-1-adamantyl]methyl nitrate?
The IUPAC name of [3-(2-aminoethyl)-5-ethyl-1-adamantyl]methyl nitrate (CID 155354624) is [3-(2-aminoethyl)-5-ethyl-1-adamantyl]methyl nitrate.
What is the SMILES notation for [3-(2-aminoethyl)-5-ethyl-1-adamantyl]methyl nitrate?
The canonical SMILES for [3-(2-aminoethyl)-5-ethyl-1-adamantyl]methyl nitrate is CCC12CC3CC(CCN)(C1)CC(CO[N+](=O)[O-])(C3)C2.
What is the InChIKey of [3-(2-aminoethyl)-5-ethyl-1-adamantyl]methyl nitrate?
The InChIKey is OLVZPKLEXORZDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2O3/c1-2-13-5-12-6-14(8-13,3-4-16)10-15(7-12,9-13)11-20-17(18)19/h12H,2-11,16H2,1H3.
What are the key properties of [3-(2-aminoethyl)-5-ethyl-1-adamantyl]methyl nitrate?
[3-(2-aminoethyl)-5-ethyl-1-adamantyl]methyl nitrate has a molecular weight of 282.38 g/mol, XLogP of 2.91, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-aminoethyl)-5-ethyl-1-adamantyl]methyl nitrate is sourced from PubChem (CID 155354624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).