1-[3-(2-aminoethyl)-5,7-dimethyl-1-adamantyl]ethyl nitrate;hydrochloride

C16H29ClN2O3 — CID 156632322

IUPAC1-[3-(2-aminoethyl)-5,7-dimethyl-1-adamantyl]ethyl nitrate;hydrochloride
SMILESCC(O[N+](=O)[O-])C12CC3(C)CC(C)(CC(CCN)(C3)C1)C2.Cl
InChIInChI=1S/C16H28N2O3.ClH/c1-12(21-18(19)20)16-9-13(2)6-14(3,10-16)8-15(7-13,11-16)4-5-17;/h12H,4-11,17H2,1-3H3;1H
InChIKeyBXOHVGOLZRJODI-UHFFFAOYSA-N
MW332.87 g/mol
LogP3.72
Rot. Bonds5

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

1-[3-(2-aminoethyl)-5,7-dimethyl-1-adamantyl]ethyl nitrate;hydrochloride (PubChem CID 156632322) has the molecular formula C16H29ClN2O3 and a molecular weight of 332.87 g/mol. Its IUPAC name is 1-[3-(2-aminoethyl)-5,7-dimethyl-1-adamantyl]ethyl nitrate;hydrochloride.

Molecular Properties

Compound Name1-[3-(2-aminoethyl)-5,7-dimethyl-1-adamantyl]ethyl nitrate;hydrochloride
PubChem CID156632322
Molecular FormulaC16H29ClN2O3
Molecular Weight332.87 g/mol
Exact Mass332.19
IUPAC Name1-[3-(2-aminoethyl)-5,7-dimethyl-1-adamantyl]ethyl nitrate;hydrochloride
SMILESCC(O[N+](=O)[O-])C12CC3(C)CC(C)(CC(CCN)(C3)C1)C2.Cl
InChIInChI=1S/C16H28N2O3.ClH/c1-12(21-18(19)20)16-9-13(2)6-14(3,10-16)8-15(7-13,11-16)4-5-17;/h12H,4-11,17H2,1-3H3;1H
InChIKeyBXOHVGOLZRJODI-UHFFFAOYSA-N
XLogP3.72
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.87
LogP ≤ 53.72
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'}

Analyze 1-[3-(2-aminoethyl)-5,7-dimethyl-1-adamantyl]ethyl nitrate;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[3-(2-aminoethyl)-5,7-dipropyl-1-adamantyl]ethyl nitrate
CID 155645179
1-[3-(2-aminoethyl)-5-methyl-1-adamantyl]ethyl nitrate
CID 155354576
1-[5-(2-aminoethyl)-3,7-dimethyl-7-phenyl-3-bicyclo[3.3.1]non-1-enyl]ethyl nitrate
CID 138665978
3-(1-nitrooxyethyl)bicyclo[1.1.1]pentane-1-carboxylic acid
CID 178027631
[1-[3-(2-aminoethyl)-5,7-dipropyl-1-adamantyl]-3-nitrooxypropan-2-yl] nitrate
CID 155645153
1-[3-(aminomethyl)-5,7-diethyl-1-adamantyl]propyl nitrate
CID 155645164
1-[3-(2-aminoethyl)-7-ethyl-1-bicyclo[3.3.1]nonanyl]ethyl nitrate
CID 155354768
1-[1-(aminomethyl)-3,7-dimethyl-7-phenyl-3-bicyclo[3.3.1]nonanyl]ethyl nitrate
CID 138666373
[3-[3-(aminomethyl)-5,7-diethyl-1-adamantyl]-1-nitrooxybutan-2-yl] nitrate
CID 155645133
[1-[5-(2-aminoethyl)-7,7-dimethyl-3-bicyclo[3.3.1]non-1-enyl]-2-nitrooxyethyl] nitrate
CID 164865530
[3-(2-aminoethyl)-5-ethyl-1-adamantyl]methyl nitrate
CID 155354624
1-[5-(aminomethyl)-3,7-dimethyl-7-phenyl-3-bicyclo[3.3.1]non-1-enyl]propyl nitrate
CID 138667013

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-aminoethyl)-5,7-dimethyl-1-adamantyl]ethyl nitrate;hydrochloride?
The IUPAC name of 1-[3-(2-aminoethyl)-5,7-dimethyl-1-adamantyl]ethyl nitrate;hydrochloride (CID 156632322) is 1-[3-(2-aminoethyl)-5,7-dimethyl-1-adamantyl]ethyl nitrate;hydrochloride.
What is the SMILES notation for 1-[3-(2-aminoethyl)-5,7-dimethyl-1-adamantyl]ethyl nitrate;hydrochloride?
The canonical SMILES for 1-[3-(2-aminoethyl)-5,7-dimethyl-1-adamantyl]ethyl nitrate;hydrochloride is CC(O[N+](=O)[O-])C12CC3(C)CC(C)(CC(CCN)(C3)C1)C2.Cl.
What is the InChIKey of 1-[3-(2-aminoethyl)-5,7-dimethyl-1-adamantyl]ethyl nitrate;hydrochloride?
The InChIKey is BXOHVGOLZRJODI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O3.ClH/c1-12(21-18(19)20)16-9-13(2)6-14(3,10-16)8-15(7-13,11-16)4-5-17;/h12H,4-11,17H2,1-3H3;1H.
What are the key properties of 1-[3-(2-aminoethyl)-5,7-dimethyl-1-adamantyl]ethyl nitrate;hydrochloride?
1-[3-(2-aminoethyl)-5,7-dimethyl-1-adamantyl]ethyl nitrate;hydrochloride has a molecular weight of 332.87 g/mol, XLogP of 3.72, 5 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-dimethyl-1-adamantyl]ethyl nitrate;hydrochloride is sourced from PubChem (CID 156632322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).