[1-(propan-2-ylamino)-3-(2-prop-2-enylphenoxy)propan-2-yl] nitrate

C15H22N2O4 — CID 11565574

IUPAC[1-(propan-2-ylamino)-3-(2-prop-2-enylphenoxy)propan-2-yl] nitrate
SMILESC=CCc1ccccc1OCC(CNC(C)C)O[N+](=O)[O-]
InChIInChI=1S/C15H22N2O4/c1-4-7-13-8-5-6-9-15(13)20-11-14(21-17(18)19)10-16-12(2)3/h4-6,8-9,12,14,16H,1,7,10-11H2,2-3H3
InChIKeyMNGOMPJGLXRMGW-UHFFFAOYSA-N
MW294.35 g/mol
LogP2.37
Rot. Bonds10

About [1-(propan-2-ylamino)-3-(2-prop-2-enylphenoxy)propan-2-yl] nitrate

[1-(propan-2-ylamino)-3-(2-prop-2-enylphenoxy)propan-2-yl] nitrate (PubChem CID 11565574) has the molecular formula C15H22N2O4 and a molecular weight of 294.35 g/mol. Its IUPAC name is [1-(propan-2-ylamino)-3-(2-prop-2-enylphenoxy)propan-2-yl] nitrate.

Molecular Properties

Compound Name[1-(propan-2-ylamino)-3-(2-prop-2-enylphenoxy)propan-2-yl] nitrate
PubChem CID11565574
Molecular FormulaC15H22N2O4
Molecular Weight294.35 g/mol
Exact Mass294.16
IUPAC Name[1-(propan-2-ylamino)-3-(2-prop-2-enylphenoxy)propan-2-yl] nitrate
SMILESC=CCc1ccccc1OCC(CNC(C)C)O[N+](=O)[O-]
InChIInChI=1S/C15H22N2O4/c1-4-7-13-8-5-6-9-15(13)20-11-14(21-17(18)19)10-16-12(2)3/h4-6,8-9,12,14,16H,1,7,10-11H2,2-3H3
InChIKeyMNGOMPJGLXRMGW-UHFFFAOYSA-N
XLogP2.37
TPSA73.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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-propan-2-yl-3-(2-prop-2-enylphenoxy)-2-trimethylsilyloxypropan-1-amine
CID 551707
2,3-dihydroxybutanedioic acid;1-(propan-2-ylamino)-3-(2-prop-2-enylphenoxy)propan-2-ol
CID 66615141
5-oxo-5-[1-(propan-2-ylamino)-3-(2-prop-2-enylphenoxy)propan-2-yl]oxypentanoic acid
CID 15615402
3-methoxy-N-propan-2-yl-2-(2-prop-2-enylphenoxy)propan-1-amine
CID 103228640
[4-[[2-[[2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]amino]-2-methylpropyl]amino]-4-oxobutan-2-yl] nitrate
CID 70381503
[1-(propan-2-ylamino)-3-(2-prop-2-enoxyphenoxy)propan-2-yl] acetate
CID 10425337
(NE)-N-[1-(propan-2-ylamino)-3-(2-prop-2-enylphenoxy)propan-2-ylidene]hydroxylamine
CID 5489436
methyl 2-bromo-3-(2-prop-2-enylphenoxy)propanoate
CID 81092362
[(2S)-2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]-dimethyl-propan-2-ylazanium
CID 6543364
2-acetamido-3-(2-prop-2-enylphenoxy)propanoic acid
CID 65442202
[1-piperidin-1-ium-1-yl-3-(2-prop-2-enylphenoxy)propan-2-yl] acetate
CID 5124164
2-nitro-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]benzamide
CID 90576885

Frequently Asked Questions

What is the IUPAC name of [1-(propan-2-ylamino)-3-(2-prop-2-enylphenoxy)propan-2-yl] nitrate?
The IUPAC name of [1-(propan-2-ylamino)-3-(2-prop-2-enylphenoxy)propan-2-yl] nitrate (CID 11565574) is [1-(propan-2-ylamino)-3-(2-prop-2-enylphenoxy)propan-2-yl] nitrate.
What is the SMILES notation for [1-(propan-2-ylamino)-3-(2-prop-2-enylphenoxy)propan-2-yl] nitrate?
The canonical SMILES for [1-(propan-2-ylamino)-3-(2-prop-2-enylphenoxy)propan-2-yl] nitrate is C=CCc1ccccc1OCC(CNC(C)C)O[N+](=O)[O-].
What is the InChIKey of [1-(propan-2-ylamino)-3-(2-prop-2-enylphenoxy)propan-2-yl] nitrate?
The InChIKey is MNGOMPJGLXRMGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O4/c1-4-7-13-8-5-6-9-15(13)20-11-14(21-17(18)19)10-16-12(2)3/h4-6,8-9,12,14,16H,1,7,10-11H2,2-3H3.
What are the key properties of [1-(propan-2-ylamino)-3-(2-prop-2-enylphenoxy)propan-2-yl] nitrate?
[1-(propan-2-ylamino)-3-(2-prop-2-enylphenoxy)propan-2-yl] nitrate has a molecular weight of 294.35 g/mol, XLogP of 2.37, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(propan-2-ylamino)-3-(2-prop-2-enylphenoxy)propan-2-yl] nitrate is sourced from PubChem (CID 11565574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).