3-[(3-amino-3-methylbutanoyl)amino]propyl nitrate

C8H17N3O4 — CID 14210777

IUPAC3-[(3-amino-3-methylbutanoyl)amino]propyl nitrate
SMILESCC(C)(N)CC(=O)NCCCO[N+](=O)[O-]
InChIInChI=1S/C8H17N3O4/c1-8(2,9)6-7(12)10-4-3-5-15-11(13)14/h3-6,9H2,1-2H3,(H,10,12)
InChIKeyMUQKJAOPOWBDKJ-UHFFFAOYSA-N
MW219.24 g/mol
LogP-0.17
Rot. Bonds7

About 3-[(3-amino-3-methylbutanoyl)amino]propyl nitrate

3-[(3-amino-3-methylbutanoyl)amino]propyl nitrate (PubChem CID 14210777) has the molecular formula C8H17N3O4 and a molecular weight of 219.24 g/mol. Its IUPAC name is 3-[(3-amino-3-methylbutanoyl)amino]propyl nitrate.

Molecular Properties

Compound Name3-[(3-amino-3-methylbutanoyl)amino]propyl nitrate
PubChem CID14210777
Molecular FormulaC8H17N3O4
Molecular Weight219.24 g/mol
Exact Mass219.12
IUPAC Name3-[(3-amino-3-methylbutanoyl)amino]propyl nitrate
SMILESCC(C)(N)CC(=O)NCCCO[N+](=O)[O-]
InChIInChI=1S/C8H17N3O4/c1-8(2,9)6-7(12)10-4-3-5-15-11(13)14/h3-6,9H2,1-2H3,(H,10,12)
InChIKeyMUQKJAOPOWBDKJ-UHFFFAOYSA-N
XLogP-0.17
TPSA107.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 5-0.17
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

3-amino-3-methyl-N-(3-propoxypropyl)butanamide
CID 82940158
3-(4,4-dimethylpentylcarbamoylamino)propyl nitrate
CID 173489250
3-amino-N-(5-hydroxypentyl)-3-methylbutanamide
CID 107317591
3-amino-N-(6-hydroxyhexyl)-3-methylbutanamide
CID 107842436
6-[(3-amino-3-methylbutanoyl)amino]hexanoic acid
CID 64677557
3-amino-3-methyl-N-(7-methyloctyl)butanamide
CID 64677184
[5-[(3-amino-2,2-dimethylpropyl)amino]-5-oxopentyl] nitrate
CID 14799036
4-nitrooxybutyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 59287782
2-[2-(butylamino)-2-oxoethoxy]ethyl nitrate;ethane
CID 145161931
[4-(methylamino)-4-oxobutyl] nitrate
CID 87324405
3-amino-3-methyl-N-[3-oxo-3-(propylamino)propyl]butanamide
CID 64678840
3-amino-N-(2,2-dimethoxyethyl)-3-methylbutanamide
CID 64679830

Frequently Asked Questions

What is the IUPAC name of 3-[(3-amino-3-methylbutanoyl)amino]propyl nitrate?
The IUPAC name of 3-[(3-amino-3-methylbutanoyl)amino]propyl nitrate (CID 14210777) is 3-[(3-amino-3-methylbutanoyl)amino]propyl nitrate.
What is the SMILES notation for 3-[(3-amino-3-methylbutanoyl)amino]propyl nitrate?
The canonical SMILES for 3-[(3-amino-3-methylbutanoyl)amino]propyl nitrate is CC(C)(N)CC(=O)NCCCO[N+](=O)[O-].
What is the InChIKey of 3-[(3-amino-3-methylbutanoyl)amino]propyl nitrate?
The InChIKey is MUQKJAOPOWBDKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17N3O4/c1-8(2,9)6-7(12)10-4-3-5-15-11(13)14/h3-6,9H2,1-2H3,(H,10,12).
What are the key properties of 3-[(3-amino-3-methylbutanoyl)amino]propyl nitrate?
3-[(3-amino-3-methylbutanoyl)amino]propyl nitrate has a molecular weight of 219.24 g/mol, XLogP of -0.17, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-amino-3-methylbutanoyl)amino]propyl nitrate is sourced from PubChem (CID 14210777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).