[3-(3-amino-5-ethyl-1-adamantyl)-2-methylpropyl] nitrate

C16H28N2O3 — CID 134554612

IUPAC[3-(3-amino-5-ethyl-1-adamantyl)-2-methylpropyl] nitrate
SMILESCCC12CC3CC(N)(C1)CC(CC(C)CO[N+](=O)[O-])(C3)C2
InChIInChI=1S/C16H28N2O3/c1-3-14-5-13-6-15(9-14,11-16(17,7-13)10-14)4-12(2)8-21-18(19)20/h12-13H,3-11,17H2,1-2H3
InChIKeyXHJCVNAWXPSTBT-UHFFFAOYSA-N
MW296.41 g/mol
LogP3.30
Rot. Bonds6

About [3-(3-amino-5-ethyl-1-adamantyl)-2-methylpropyl] nitrate

[3-(3-amino-5-ethyl-1-adamantyl)-2-methylpropyl] nitrate (PubChem CID 134554612) has the molecular formula C16H28N2O3 and a molecular weight of 296.41 g/mol. Its IUPAC name is [3-(3-amino-5-ethyl-1-adamantyl)-2-methylpropyl] nitrate.

Molecular Properties

Compound Name[3-(3-amino-5-ethyl-1-adamantyl)-2-methylpropyl] nitrate
PubChem CID134554612
Molecular FormulaC16H28N2O3
Molecular Weight296.41 g/mol
Exact Mass296.21
IUPAC Name[3-(3-amino-5-ethyl-1-adamantyl)-2-methylpropyl] nitrate
SMILESCCC12CC3CC(N)(C1)CC(CC(C)CO[N+](=O)[O-])(C3)C2
InChIInChI=1S/C16H28N2O3/c1-3-14-5-13-6-15(9-14,11-16(17,7-13)10-14)4-12(2)8-21-18(19)20/h12-13H,3-11,17H2,1-2H3
InChIKeyXHJCVNAWXPSTBT-UHFFFAOYSA-N
XLogP3.30
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 53.30
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-(2-aminoethyl)-5-ethyl-1-adamantyl]methyl nitrate
CID 155354624
[1-[3-(aminomethyl)-5-propyl-1-adamantyl]-3-nitrooxypropan-2-yl] nitrate
CID 155645135
1,3,5-triethyladamantane
CID 21415733
2-[3-amino-5-(carboxymethyl)-1-adamantyl]acetic acid
CID 46865925
[3-[3-(aminomethyl)-5,7-diethyl-1-adamantyl]-1-nitrooxybutan-2-yl] nitrate
CID 155645133
2-methylhexyl nitrate
CID 14767741
(3-bromo-2-methylpropyl) nitrate
CID 18714887
(3-amino-5-methyl-1-adamantyl)methanol
CID 2850520
2-[(5R,7R)-3-amino-1-adamantyl]acetic acid
CID 6939156
3-[(1S,5R)-3-amino-5-(2-carboxyethyl)-1-adamantyl]propanoic acid;hydrochloride
CID 72702350
[1-[3-(2-aminoethyl)-5,7-dipropyl-1-adamantyl]-3-nitrooxypropan-2-yl] nitrate
CID 155645153
1-ethyl-3,5-dipropyladamantane
CID 609649

Frequently Asked Questions

What is the IUPAC name of [3-(3-amino-5-ethyl-1-adamantyl)-2-methylpropyl] nitrate?
The IUPAC name of [3-(3-amino-5-ethyl-1-adamantyl)-2-methylpropyl] nitrate (CID 134554612) is [3-(3-amino-5-ethyl-1-adamantyl)-2-methylpropyl] nitrate.
What is the SMILES notation for [3-(3-amino-5-ethyl-1-adamantyl)-2-methylpropyl] nitrate?
The canonical SMILES for [3-(3-amino-5-ethyl-1-adamantyl)-2-methylpropyl] nitrate is CCC12CC3CC(N)(C1)CC(CC(C)CO[N+](=O)[O-])(C3)C2.
What is the InChIKey of [3-(3-amino-5-ethyl-1-adamantyl)-2-methylpropyl] nitrate?
The InChIKey is XHJCVNAWXPSTBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O3/c1-3-14-5-13-6-15(9-14,11-16(17,7-13)10-14)4-12(2)8-21-18(19)20/h12-13H,3-11,17H2,1-2H3.
What are the key properties of [3-(3-amino-5-ethyl-1-adamantyl)-2-methylpropyl] nitrate?
[3-(3-amino-5-ethyl-1-adamantyl)-2-methylpropyl] nitrate has a molecular weight of 296.41 g/mol, XLogP of 3.30, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-amino-5-ethyl-1-adamantyl)-2-methylpropyl] nitrate is sourced from PubChem (CID 134554612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).