[1-[3-(aminomethyl)-5-propyl-1-adamantyl]-3-nitrooxypropan-2-yl] nitrate

C17H29N3O6 — CID 155645135

IUPAC[1-[3-(aminomethyl)-5-propyl-1-adamantyl]-3-nitrooxypropan-2-yl] nitrate
SMILESCCCC12CC3CC(CN)(C1)CC(CC(CO[N+](=O)[O-])O[N+](=O)[O-])(C3)C2
InChIInChI=1S/C17H29N3O6/c1-2-3-15-4-13-5-16(9-15,11-17(6-13,10-15)12-18)7-14(26-20(23)24)8-25-19(21)22/h13-14H,2-12,18H2,1H3
InChIKeyYZCKGPTVXIGLJG-UHFFFAOYSA-N
MW371.43 g/mol
LogP2.88
Rot. Bonds10

About [1-[3-(aminomethyl)-5-propyl-1-adamantyl]-3-nitrooxypropan-2-yl] nitrate

[1-[3-(aminomethyl)-5-propyl-1-adamantyl]-3-nitrooxypropan-2-yl] nitrate (PubChem CID 155645135) has the molecular formula C17H29N3O6 and a molecular weight of 371.43 g/mol. Its IUPAC name is [1-[3-(aminomethyl)-5-propyl-1-adamantyl]-3-nitrooxypropan-2-yl] nitrate.

Molecular Properties

Compound Name[1-[3-(aminomethyl)-5-propyl-1-adamantyl]-3-nitrooxypropan-2-yl] nitrate
PubChem CID155645135
Molecular FormulaC17H29N3O6
Molecular Weight371.43 g/mol
Exact Mass371.21
IUPAC Name[1-[3-(aminomethyl)-5-propyl-1-adamantyl]-3-nitrooxypropan-2-yl] nitrate
SMILESCCCC12CC3CC(CN)(C1)CC(CC(CO[N+](=O)[O-])O[N+](=O)[O-])(C3)C2
InChIInChI=1S/C17H29N3O6/c1-2-3-15-4-13-5-16(9-15,11-17(6-13,10-15)12-18)7-14(26-20(23)24)8-25-19(21)22/h13-14H,2-12,18H2,1H3
InChIKeyYZCKGPTVXIGLJG-UHFFFAOYSA-N
XLogP2.88
TPSA130.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.43
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

[1-[3-(2-aminoethyl)-5,7-dipropyl-1-adamantyl]-3-nitrooxypropan-2-yl] nitrate
CID 155645153
[3-(3-amino-5-ethyl-1-adamantyl)-2-methylpropyl] nitrate
CID 134554612
[3-(2-aminoethyl)-5-ethyl-1-adamantyl]methyl nitrate
CID 155354624
bis(1,3-dinitrooxypropan-2-yl nitrate);ethanol
CID 174833415
[3-[3-(aminomethyl)-5,7-diethyl-1-adamantyl]-1-nitrooxybutan-2-yl] nitrate
CID 155645133
1-[3-(2-aminoethyl)-5,7-dipropyl-1-adamantyl]ethyl nitrate
CID 155645179
(1-amino-3-nitrooxypropan-2-yl) nitrate;nitric acid
CID 44561661
1,3-dinitrooxypropan-2-yl nitrate;propan-2-one
CID 163604435
1-ethyl-3,5-dipropyladamantane
CID 609649
3,5-dipropyladamantan-1-ol
CID 71257511
1-[3-(2-aminoethyl)-5-methyl-1-adamantyl]ethyl nitrate
CID 155354576
1-[3-(aminomethyl)-5,7-diethyl-1-adamantyl]propyl nitrate
CID 155645164

Frequently Asked Questions

What is the IUPAC name of [1-[3-(aminomethyl)-5-propyl-1-adamantyl]-3-nitrooxypropan-2-yl] nitrate?
The IUPAC name of [1-[3-(aminomethyl)-5-propyl-1-adamantyl]-3-nitrooxypropan-2-yl] nitrate (CID 155645135) is [1-[3-(aminomethyl)-5-propyl-1-adamantyl]-3-nitrooxypropan-2-yl] nitrate.
What is the SMILES notation for [1-[3-(aminomethyl)-5-propyl-1-adamantyl]-3-nitrooxypropan-2-yl] nitrate?
The canonical SMILES for [1-[3-(aminomethyl)-5-propyl-1-adamantyl]-3-nitrooxypropan-2-yl] nitrate is CCCC12CC3CC(CN)(C1)CC(CC(CO[N+](=O)[O-])O[N+](=O)[O-])(C3)C2.
What is the InChIKey of [1-[3-(aminomethyl)-5-propyl-1-adamantyl]-3-nitrooxypropan-2-yl] nitrate?
The InChIKey is YZCKGPTVXIGLJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O6/c1-2-3-15-4-13-5-16(9-15,11-17(6-13,10-15)12-18)7-14(26-20(23)24)8-25-19(21)22/h13-14H,2-12,18H2,1H3.
What are the key properties of [1-[3-(aminomethyl)-5-propyl-1-adamantyl]-3-nitrooxypropan-2-yl] nitrate?
[1-[3-(aminomethyl)-5-propyl-1-adamantyl]-3-nitrooxypropan-2-yl] nitrate has a molecular weight of 371.43 g/mol, XLogP of 2.88, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-(aminomethyl)-5-propyl-1-adamantyl]-3-nitrooxypropan-2-yl] nitrate is sourced from PubChem (CID 155645135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).