[5-[(3-amino-2,2-dimethylpropyl)amino]-5-oxopentyl] nitrate

C10H21N3O4 — CID 14799036

IUPAC[5-[(3-amino-2,2-dimethylpropyl)amino]-5-oxopentyl] nitrate
SMILESCC(C)(CN)CNC(=O)CCCCO[N+](=O)[O-]
InChIInChI=1S/C10H21N3O4/c1-10(2,7-11)8-12-9(14)5-3-4-6-17-13(15)16/h3-8,11H2,1-2H3,(H,12,14)
InChIKeyJNXMPWNMKUOLIP-UHFFFAOYSA-N
MW247.29 g/mol
LogP0.47
Rot. Bonds9

About [5-[(3-amino-2,2-dimethylpropyl)amino]-5-oxopentyl] nitrate

[5-[(3-amino-2,2-dimethylpropyl)amino]-5-oxopentyl] nitrate (PubChem CID 14799036) has the molecular formula C10H21N3O4 and a molecular weight of 247.29 g/mol. Its IUPAC name is [5-[(3-amino-2,2-dimethylpropyl)amino]-5-oxopentyl] nitrate.

Molecular Properties

Compound Name[5-[(3-amino-2,2-dimethylpropyl)amino]-5-oxopentyl] nitrate
PubChem CID14799036
Molecular FormulaC10H21N3O4
Molecular Weight247.29 g/mol
Exact Mass247.15
IUPAC Name[5-[(3-amino-2,2-dimethylpropyl)amino]-5-oxopentyl] nitrate
SMILESCC(C)(CN)CNC(=O)CCCCO[N+](=O)[O-]
InChIInChI=1S/C10H21N3O4/c1-10(2,7-11)8-12-9(14)5-3-4-6-17-13(15)16/h3-8,11H2,1-2H3,(H,12,14)
InChIKeyJNXMPWNMKUOLIP-UHFFFAOYSA-N
XLogP0.47
TPSA107.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

N-(3-amino-2,2-dimethylpropyl)-4-methoxybutanamide
CID 115365695
bis[4-[(3-amino-2,2-dimethylpropyl)amino]-4-oxobutyl] oxalate
CID 57210877
N-(3-amino-2,2-dimethylpropyl)-6-methylheptanamide
CID 115271093
5-amino-N-(3-hydroxy-2,2-dimethylpropyl)pentanamide
CID 115360270
[6-(3-methylbutylamino)-6-oxohexyl] nitrate
CID 134467256
[4-(methylamino)-4-oxobutyl] nitrate
CID 87324405
N-[3-[3-[3-(3-amino-2,2-dimethylpropoxy)propanoylamino]-2,2-dimethylpropoxy]-2,2-dimethylpropyl]hexadecanamide;ethane
CID 171529103
(10,10-dimethyl-5-oxoundecyl) nitrate
CID 58859462
3-[(3-amino-3-methylbutanoyl)amino]propyl nitrate
CID 14210777
[5-[[2-[[2-hydroxy-3-[2-[2-(methylamino)-2-oxoethoxy]phenoxy]propyl]amino]-2-methylpropyl]amino]-5-oxopentyl] nitrate
CID 70399217
5-amino-N-(4-hydroxy-2,2-dimethylbutyl)pentanamide
CID 106147943
ethane;8-nitrooxyoctanoic acid
CID 173056410

Frequently Asked Questions

What is the IUPAC name of [5-[(3-amino-2,2-dimethylpropyl)amino]-5-oxopentyl] nitrate?
The IUPAC name of [5-[(3-amino-2,2-dimethylpropyl)amino]-5-oxopentyl] nitrate (CID 14799036) is [5-[(3-amino-2,2-dimethylpropyl)amino]-5-oxopentyl] nitrate.
What is the SMILES notation for [5-[(3-amino-2,2-dimethylpropyl)amino]-5-oxopentyl] nitrate?
The canonical SMILES for [5-[(3-amino-2,2-dimethylpropyl)amino]-5-oxopentyl] nitrate is CC(C)(CN)CNC(=O)CCCCO[N+](=O)[O-].
What is the InChIKey of [5-[(3-amino-2,2-dimethylpropyl)amino]-5-oxopentyl] nitrate?
The InChIKey is JNXMPWNMKUOLIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21N3O4/c1-10(2,7-11)8-12-9(14)5-3-4-6-17-13(15)16/h3-8,11H2,1-2H3,(H,12,14).
What are the key properties of [5-[(3-amino-2,2-dimethylpropyl)amino]-5-oxopentyl] nitrate?
[5-[(3-amino-2,2-dimethylpropyl)amino]-5-oxopentyl] nitrate has a molecular weight of 247.29 g/mol, XLogP of 0.47, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(3-amino-2,2-dimethylpropyl)amino]-5-oxopentyl] nitrate is sourced from PubChem (CID 14799036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).