[5-[1-(1,3-benzodioxol-5-yl)propan-2-ylamino]-5-oxopentyl] nitrate

C15H20N2O6 — CID 168971123

IUPAC[5-[1-(1,3-benzodioxol-5-yl)propan-2-ylamino]-5-oxopentyl] nitrate
SMILESCC(Cc1ccc2c(c1)OCO2)NC(=O)CCCCO[N+](=O)[O-]
InChIInChI=1S/C15H20N2O6/c1-11(16-15(18)4-2-3-7-23-17(19)20)8-12-5-6-13-14(9-12)22-10-21-13/h5-6,9,11H,2-4,7-8,10H2,1H3,(H,16,18)
InChIKeyDDCSOARZHSQFJA-UHFFFAOYSA-N
MW324.33 g/mol
LogP1.84
Rot. Bonds9

About [5-[1-(1,3-benzodioxol-5-yl)propan-2-ylamino]-5-oxopentyl] nitrate

[5-[1-(1,3-benzodioxol-5-yl)propan-2-ylamino]-5-oxopentyl] nitrate (PubChem CID 168971123) has the molecular formula C15H20N2O6 and a molecular weight of 324.33 g/mol. Its IUPAC name is [5-[1-(1,3-benzodioxol-5-yl)propan-2-ylamino]-5-oxopentyl] nitrate.

Molecular Properties

Compound Name[5-[1-(1,3-benzodioxol-5-yl)propan-2-ylamino]-5-oxopentyl] nitrate
PubChem CID168971123
Molecular FormulaC15H20N2O6
Molecular Weight324.33 g/mol
Exact Mass324.13
IUPAC Name[5-[1-(1,3-benzodioxol-5-yl)propan-2-ylamino]-5-oxopentyl] nitrate
SMILESCC(Cc1ccc2c(c1)OCO2)NC(=O)CCCCO[N+](=O)[O-]
InChIInChI=1S/C15H20N2O6/c1-11(16-15(18)4-2-3-7-23-17(19)20)8-12-5-6-13-14(9-12)22-10-21-13/h5-6,9,11H,2-4,7-8,10H2,1H3,(H,16,18)
InChIKeyDDCSOARZHSQFJA-UHFFFAOYSA-N
XLogP1.84
TPSA99.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.33
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

[4-[[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-2-yl]amino]-4-oxobutyl] nitrate
CID 168852022
[4-[[(2S)-1-(1,3-benzodioxol-5-yl)propan-2-yl]amino]-4-oxobutoxy]-hydroxy-oxoazanium;molecular hydrogen
CID 168971126
2-(1,3-benzodioxol-5-yl)-N-[(2R)-1-pyridin-3-ylpropan-2-yl]acetamide
CID 99926874
(2S)-1-(1,3-benzodioxol-5-yl)-N-methylpropan-2-amine
CID 854031
ethyl 2-[1-(1,3-benzodioxol-5-yl)propan-2-ylamino]acetate
CID 167724083
5-[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylcarbamoyl]oxypentanoic acid
CID 166468658
N-[[1-(1,3-benzodioxol-5-yl)propan-2-yl-ethylamino]methyl]-3-methoxypropanamide
CID 168989294
3-(1,3-benzodioxol-5-yl)-2-methylpropanoic acid
CID 19614615
1-(1,3-benzodioxol-5-yl)-2-[1-(1,3-benzodioxol-5-yl)propan-2-ylamino]ethanone
CID 91720396
N-[1-[1-(1,3-benzodioxol-5-yl)propan-2-yl-ethylamino]ethyl]-3-methylsulfanylpropanamide
CID 168989608
3-(1,3-benzodioxol-5-yl)-N-(1-hydroxybutan-2-yl)propanamide
CID 43417966
1-(1,3-benzodioxol-5-yl)-N-ethylpropan-2-amine;hydrochloride
CID 3057998

Frequently Asked Questions

What is the IUPAC name of [5-[1-(1,3-benzodioxol-5-yl)propan-2-ylamino]-5-oxopentyl] nitrate?
The IUPAC name of [5-[1-(1,3-benzodioxol-5-yl)propan-2-ylamino]-5-oxopentyl] nitrate (CID 168971123) is [5-[1-(1,3-benzodioxol-5-yl)propan-2-ylamino]-5-oxopentyl] nitrate.
What is the SMILES notation for [5-[1-(1,3-benzodioxol-5-yl)propan-2-ylamino]-5-oxopentyl] nitrate?
The canonical SMILES for [5-[1-(1,3-benzodioxol-5-yl)propan-2-ylamino]-5-oxopentyl] nitrate is CC(Cc1ccc2c(c1)OCO2)NC(=O)CCCCO[N+](=O)[O-].
What is the InChIKey of [5-[1-(1,3-benzodioxol-5-yl)propan-2-ylamino]-5-oxopentyl] nitrate?
The InChIKey is DDCSOARZHSQFJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O6/c1-11(16-15(18)4-2-3-7-23-17(19)20)8-12-5-6-13-14(9-12)22-10-21-13/h5-6,9,11H,2-4,7-8,10H2,1H3,(H,16,18).
What are the key properties of [5-[1-(1,3-benzodioxol-5-yl)propan-2-ylamino]-5-oxopentyl] nitrate?
[5-[1-(1,3-benzodioxol-5-yl)propan-2-ylamino]-5-oxopentyl] nitrate has a molecular weight of 324.33 g/mol, XLogP of 1.84, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[1-(1,3-benzodioxol-5-yl)propan-2-ylamino]-5-oxopentyl] nitrate is sourced from PubChem (CID 168971123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).