(3-amino-7-ethyl-3-methyl-1-bicyclo[3.3.1]non-4-enyl)methyl nitrate

C13H22N2O3 — CID 138741336

IUPAC(3-amino-7-ethyl-3-methyl-1-bicyclo[3.3.1]non-4-enyl)methyl nitrate
SMILESCCC1CC2=CC(C)(N)CC(CO[N+](=O)[O-])(C2)C1
InChIInChI=1S/C13H22N2O3/c1-3-10-4-11-5-12(2,14)8-13(6-10,7-11)9-18-15(16)17/h5,10H,3-4,6-9,14H2,1-2H3
InChIKeyVRDCZOOGVQGZLD-UHFFFAOYSA-N
MW254.33 g/mol
LogP2.44
Rot. Bonds4

About (3-amino-7-ethyl-3-methyl-1-bicyclo[3.3.1]non-4-enyl)methyl nitrate

(3-amino-7-ethyl-3-methyl-1-bicyclo[3.3.1]non-4-enyl)methyl nitrate (PubChem CID 138741336) has the molecular formula C13H22N2O3 and a molecular weight of 254.33 g/mol. Its IUPAC name is (3-amino-7-ethyl-3-methyl-1-bicyclo[3.3.1]non-4-enyl)methyl nitrate.

Molecular Properties

Compound Name(3-amino-7-ethyl-3-methyl-1-bicyclo[3.3.1]non-4-enyl)methyl nitrate
PubChem CID138741336
Molecular FormulaC13H22N2O3
Molecular Weight254.33 g/mol
Exact Mass254.16
IUPAC Name(3-amino-7-ethyl-3-methyl-1-bicyclo[3.3.1]non-4-enyl)methyl nitrate
SMILESCCC1CC2=CC(C)(N)CC(CO[N+](=O)[O-])(C2)C1
InChIInChI=1S/C13H22N2O3/c1-3-10-4-11-5-12(2,14)8-13(6-10,7-11)9-18-15(16)17/h5,10H,3-4,6-9,14H2,1-2H3
InChIKeyVRDCZOOGVQGZLD-UHFFFAOYSA-N
XLogP2.44
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[3-(2-aminoethyl)-5-ethyl-1-adamantyl]methyl nitrate
CID 155354624
[3-(aminomethyl)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]methyl nitrate
CID 155354826
methyl 3-amino-3-(3-ethyl-1-nitropentyl)cyclobutane-1-carboxylate
CID 141435169
[1-[5-(2-aminoethyl)-7,7-dimethyl-3-bicyclo[3.3.1]non-1-enyl]-2-nitrooxyethyl] nitrate
CID 164865530
[1-(aminomethyl)-3,5,7-trimethyl-3-bicyclo[3.3.1]nonanyl]methyl nitrate
CID 138666376
[3-(3-amino-5-ethyl-1-adamantyl)-2-methylpropyl] nitrate
CID 134554612
CID 58747656
CID 58747656
3-ethyl-1-[(4-nitrophenyl)methyl]cyclohexan-1-amine
CID 65422470
1-[5-(aminomethyl)-3,7-dimethyl-7-phenyl-3-bicyclo[3.3.1]non-1-enyl]propyl nitrate
CID 138667013
1-[5-(2-aminoethyl)-3,7-dimethyl-7-phenyl-3-bicyclo[3.3.1]non-1-enyl]ethyl nitrate
CID 138665978
[4-(2,2-dimethylpropyl)-1-methylcyclohepta-2,4,6-trien-1-yl]methyl nitrate
CID 143025576
prop-2-enyl (2S,5S)-2-ethyl-5-(hydroxymethyl)-4-(4-nitrophenyl)sulfonylpiperazine-1-carboxylate
CID 42598678

Frequently Asked Questions

What is the IUPAC name of (3-amino-7-ethyl-3-methyl-1-bicyclo[3.3.1]non-4-enyl)methyl nitrate?
The IUPAC name of (3-amino-7-ethyl-3-methyl-1-bicyclo[3.3.1]non-4-enyl)methyl nitrate (CID 138741336) is (3-amino-7-ethyl-3-methyl-1-bicyclo[3.3.1]non-4-enyl)methyl nitrate.
What is the SMILES notation for (3-amino-7-ethyl-3-methyl-1-bicyclo[3.3.1]non-4-enyl)methyl nitrate?
The canonical SMILES for (3-amino-7-ethyl-3-methyl-1-bicyclo[3.3.1]non-4-enyl)methyl nitrate is CCC1CC2=CC(C)(N)CC(CO[N+](=O)[O-])(C2)C1.
What is the InChIKey of (3-amino-7-ethyl-3-methyl-1-bicyclo[3.3.1]non-4-enyl)methyl nitrate?
The InChIKey is VRDCZOOGVQGZLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O3/c1-3-10-4-11-5-12(2,14)8-13(6-10,7-11)9-18-15(16)17/h5,10H,3-4,6-9,14H2,1-2H3.
What are the key properties of (3-amino-7-ethyl-3-methyl-1-bicyclo[3.3.1]non-4-enyl)methyl nitrate?
(3-amino-7-ethyl-3-methyl-1-bicyclo[3.3.1]non-4-enyl)methyl nitrate has a molecular weight of 254.33 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-7-ethyl-3-methyl-1-bicyclo[3.3.1]non-4-enyl)methyl nitrate is sourced from PubChem (CID 138741336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).