1-[3-(2-aminoethyl)-7-ethyl-1-bicyclo[3.3.1]nonanyl]ethyl nitrate

C15H28N2O3 — CID 155354768

IUPAC1-[3-(2-aminoethyl)-7-ethyl-1-bicyclo[3.3.1]nonanyl]ethyl nitrate
SMILESCCC1CC2CC(CCN)CC(C(C)O[N+](=O)[O-])(C1)C2
InChIInChI=1S/C15H28N2O3/c1-3-12-6-14-7-13(4-5-16)9-15(8-12,10-14)11(2)20-17(18)19/h11-14H,3-10,16H2,1-2H3
InChIKeyGZATUUPCJAEAFM-UHFFFAOYSA-N
MW284.40 g/mol
LogP3.15
Rot. Bonds6

About 1-[3-(2-aminoethyl)-7-ethyl-1-bicyclo[3.3.1]nonanyl]ethyl nitrate

1-[3-(2-aminoethyl)-7-ethyl-1-bicyclo[3.3.1]nonanyl]ethyl nitrate (PubChem CID 155354768) has the molecular formula C15H28N2O3 and a molecular weight of 284.40 g/mol. Its IUPAC name is 1-[3-(2-aminoethyl)-7-ethyl-1-bicyclo[3.3.1]nonanyl]ethyl nitrate.

Molecular Properties

Compound Name1-[3-(2-aminoethyl)-7-ethyl-1-bicyclo[3.3.1]nonanyl]ethyl nitrate
PubChem CID155354768
Molecular FormulaC15H28N2O3
Molecular Weight284.40 g/mol
Exact Mass284.21
IUPAC Name1-[3-(2-aminoethyl)-7-ethyl-1-bicyclo[3.3.1]nonanyl]ethyl nitrate
SMILESCCC1CC2CC(CCN)CC(C(C)O[N+](=O)[O-])(C1)C2
InChIInChI=1S/C15H28N2O3/c1-3-12-6-14-7-13(4-5-16)9-15(8-12,10-14)11(2)20-17(18)19/h11-14H,3-10,16H2,1-2H3
InChIKeyGZATUUPCJAEAFM-UHFFFAOYSA-N
XLogP3.15
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 53.15
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)-7-ethyl-1-bicyclo[3.3.1]nonanyl]ethyl nitrate 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-methyl-1-adamantyl]ethyl nitrate
CID 155354576
1-[3-(2-aminoethyl)-5,7-dipropyl-1-adamantyl]ethyl nitrate
CID 155645179
1-[3-(2-aminoethyl)-5,7-dimethyl-1-adamantyl]ethyl nitrate;hydrochloride
CID 156632322
3-(1-nitrooxyethyl)bicyclo[1.1.1]pentane-1-carboxylic acid
CID 178027631
1-amino-1-(7-ethyl-3-hydroxy-3-methyl-1-bicyclo[3.3.1]nonanyl)propan-2-one
CID 135292478
2-[1-(1-tricyclo[3.3.1.03,7]nonanyl)ethoxy]ethyl acetate
CID 163518228
ethyl 3-(1-adamantyl)-2-hydroxy-2-methylbutanoate
CID 79308018
ethyl (2R)-2-(1-adamantyl)-2-aminoacetate
CID 124669862
2-(3-ethyl-1-bicyclo[3.3.1]nonanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 123948272
[(3R,5S)-4-ethyl-1-adamantyl] nitrate
CID 177428268
N-[1-(1-adamantyl)ethyl]-2-aminoacetamide;hydrochloride
CID 119263793
2-(7-ethyl-3-methyl-3-bicyclo[3.3.1]nonanyl)acetic acid
CID 166943694

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-aminoethyl)-7-ethyl-1-bicyclo[3.3.1]nonanyl]ethyl nitrate?
The IUPAC name of 1-[3-(2-aminoethyl)-7-ethyl-1-bicyclo[3.3.1]nonanyl]ethyl nitrate (CID 155354768) is 1-[3-(2-aminoethyl)-7-ethyl-1-bicyclo[3.3.1]nonanyl]ethyl nitrate.
What is the SMILES notation for 1-[3-(2-aminoethyl)-7-ethyl-1-bicyclo[3.3.1]nonanyl]ethyl nitrate?
The canonical SMILES for 1-[3-(2-aminoethyl)-7-ethyl-1-bicyclo[3.3.1]nonanyl]ethyl nitrate is CCC1CC2CC(CCN)CC(C(C)O[N+](=O)[O-])(C1)C2.
What is the InChIKey of 1-[3-(2-aminoethyl)-7-ethyl-1-bicyclo[3.3.1]nonanyl]ethyl nitrate?
The InChIKey is GZATUUPCJAEAFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2O3/c1-3-12-6-14-7-13(4-5-16)9-15(8-12,10-14)11(2)20-17(18)19/h11-14H,3-10,16H2,1-2H3.
What are the key properties of 1-[3-(2-aminoethyl)-7-ethyl-1-bicyclo[3.3.1]nonanyl]ethyl nitrate?
1-[3-(2-aminoethyl)-7-ethyl-1-bicyclo[3.3.1]nonanyl]ethyl nitrate has a molecular weight of 284.40 g/mol, XLogP of 3.15, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-aminoethyl)-7-ethyl-1-bicyclo[3.3.1]nonanyl]ethyl nitrate is sourced from PubChem (CID 155354768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).