[2-(4-aminobutanoylamino)-2-methylpropyl] nitrate

C8H17N3O4 — CID 88517039

IUPAC[2-(4-aminobutanoylamino)-2-methylpropyl] nitrate
SMILESCC(C)(CO[N+](=O)[O-])NC(=O)CCCN
InChIInChI=1S/C8H17N3O4/c1-8(2,6-15-11(13)14)10-7(12)4-3-5-9/h3-6,9H2,1-2H3,(H,10,12)
InChIKeyCLYALVUEEIPVOX-UHFFFAOYSA-N
MW219.24 g/mol
LogP-0.17
Rot. Bonds7

About [2-(4-aminobutanoylamino)-2-methylpropyl] nitrate

[2-(4-aminobutanoylamino)-2-methylpropyl] nitrate (PubChem CID 88517039) has the molecular formula C8H17N3O4 and a molecular weight of 219.24 g/mol. Its IUPAC name is [2-(4-aminobutanoylamino)-2-methylpropyl] nitrate.

Molecular Properties

Compound Name[2-(4-aminobutanoylamino)-2-methylpropyl] nitrate
PubChem CID88517039
Molecular FormulaC8H17N3O4
Molecular Weight219.24 g/mol
Exact Mass219.12
IUPAC Name[2-(4-aminobutanoylamino)-2-methylpropyl] nitrate
SMILESCC(C)(CO[N+](=O)[O-])NC(=O)CCCN
InChIInChI=1S/C8H17N3O4/c1-8(2,6-15-11(13)14)10-7(12)4-3-5-9/h3-6,9H2,1-2H3,(H,10,12)
InChIKeyCLYALVUEEIPVOX-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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

7-amino-N-(1-hydroxy-2-methylpropan-2-yl)heptanamide
CID 43500036
4-amino-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]butanamide
CID 107865748
4-methyl-4-[(2-methyl-1-nitrooxypropan-2-yl)amino]pentanoic acid
CID 88612562
[3-(4-aminobutanoyloxy)-2-(4-aminobutanoyloxymethyl)-2-(dodecanoylamino)propyl] 4-aminobutanoate
CID 25270103
[5-[(3-amino-2,2-dimethylpropyl)amino]-5-oxopentyl] nitrate
CID 14799036
4-amino-N-(2-cyclopropylpropan-2-yl)butanamide
CID 103795739
6-amino-N-[2-methyl-4-(2,3,3-trimethylbutan-2-yloxy)butan-2-yl]hexanamide
CID 167239667
methyl 3-(4-aminobutanoylamino)-3-ethylpentanoate;hydrochloride
CID 119344222
methyl 3-(4-aminobutanoylamino)-2,2-dimethylpropanoate
CID 119326927
[3-(2-aminoethylamino)-2,2-dimethyl-3-oxopropyl] nitrate;but-2-enedioic acid
CID 173374085
4-amino-N-[2-methyl-1-(2-methylphenyl)propan-2-yl]butanamide
CID 119318192
[3-(4-aminobutanoyloxy)-2-(4-aminobutanoyloxymethyl)-2-(decanoylamino)propyl] 4-aminobutanoate;2,2,2-trifluoroacetic acid
CID 25269776

Frequently Asked Questions

What is the IUPAC name of [2-(4-aminobutanoylamino)-2-methylpropyl] nitrate?
The IUPAC name of [2-(4-aminobutanoylamino)-2-methylpropyl] nitrate (CID 88517039) is [2-(4-aminobutanoylamino)-2-methylpropyl] nitrate.
What is the SMILES notation for [2-(4-aminobutanoylamino)-2-methylpropyl] nitrate?
The canonical SMILES for [2-(4-aminobutanoylamino)-2-methylpropyl] nitrate is CC(C)(CO[N+](=O)[O-])NC(=O)CCCN.
What is the InChIKey of [2-(4-aminobutanoylamino)-2-methylpropyl] nitrate?
The InChIKey is CLYALVUEEIPVOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17N3O4/c1-8(2,6-15-11(13)14)10-7(12)4-3-5-9/h3-6,9H2,1-2H3,(H,10,12).
What are the key properties of [2-(4-aminobutanoylamino)-2-methylpropyl] nitrate?
[2-(4-aminobutanoylamino)-2-methylpropyl] 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 [2-(4-aminobutanoylamino)-2-methylpropyl] nitrate is sourced from PubChem (CID 88517039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).