2-[4-(7-methyloctyl)piperidin-1-yl]ethyl nitrate

C16H32N2O3 — CID 59351933

IUPAC2-[4-(7-methyloctyl)piperidin-1-yl]ethyl nitrate
SMILESCC(C)CCCCCCC1CCN(CCO[N+](=O)[O-])CC1
InChIInChI=1S/C16H32N2O3/c1-15(2)7-5-3-4-6-8-16-9-11-17(12-10-16)13-14-21-18(19)20/h15-16H,3-14H2,1-2H3
InChIKeyUVSWKCXQYWUZEX-UHFFFAOYSA-N
MW300.44 g/mol
LogP3.90
Rot. Bonds11

About 2-[4-(7-methyloctyl)piperidin-1-yl]ethyl nitrate

2-[4-(7-methyloctyl)piperidin-1-yl]ethyl nitrate (PubChem CID 59351933) has the molecular formula C16H32N2O3 and a molecular weight of 300.44 g/mol. Its IUPAC name is 2-[4-(7-methyloctyl)piperidin-1-yl]ethyl nitrate.

Molecular Properties

Compound Name2-[4-(7-methyloctyl)piperidin-1-yl]ethyl nitrate
PubChem CID59351933
Molecular FormulaC16H32N2O3
Molecular Weight300.44 g/mol
Exact Mass300.24
IUPAC Name2-[4-(7-methyloctyl)piperidin-1-yl]ethyl nitrate
SMILESCC(C)CCCCCCC1CCN(CCO[N+](=O)[O-])CC1
InChIInChI=1S/C16H32N2O3/c1-15(2)7-5-3-4-6-8-16-9-11-17(12-10-16)13-14-21-18(19)20/h15-16H,3-14H2,1-2H3
InChIKeyUVSWKCXQYWUZEX-UHFFFAOYSA-N
XLogP3.90
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.44
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

2-[4-(4-methylpentyl)piperidin-1-yl]ethyl nitrate
CID 58782346
4-[4-(6-methylheptyl)piperidin-1-yl]butan-1-ol
CID 71395080
1-(4-methylpentyl)-4-(3-propan-2-yloxypropyl)piperidine
CID 170372323
1-(6-methylheptyl)-4-(3-piperidin-4-ylpropyl)piperidine
CID 123314475
1-(4-methylpentyl)-4-[2-(5-propan-2-yloxypentoxy)ethyl]piperidine
CID 154992758
ethane;4-ethyl-1-(6-methylheptyl)piperidine
CID 170614915
13-methyltetradecylcyclopentane
CID 123698808
3-[1-[3-[[(Z)-hept-5-enoyl]amino]propyl]piperidin-4-yl]propyl nitrate
CID 143381167
1-butyl-4-(3-methylbutyl)piperidine
CID 167107380
N-[[1-(4-methylpentyl)piperidin-4-yl]methyl]ethanamine
CID 83158561
2-[4-[2-(6-methylheptoxy)ethyl]piperazin-1-yl]ethanol
CID 138647980
6-[4-(3-methylbutyl)piperidin-1-yl]hexanal
CID 164535749

Frequently Asked Questions

What is the IUPAC name of 2-[4-(7-methyloctyl)piperidin-1-yl]ethyl nitrate?
The IUPAC name of 2-[4-(7-methyloctyl)piperidin-1-yl]ethyl nitrate (CID 59351933) is 2-[4-(7-methyloctyl)piperidin-1-yl]ethyl nitrate.
What is the SMILES notation for 2-[4-(7-methyloctyl)piperidin-1-yl]ethyl nitrate?
The canonical SMILES for 2-[4-(7-methyloctyl)piperidin-1-yl]ethyl nitrate is CC(C)CCCCCCC1CCN(CCO[N+](=O)[O-])CC1.
What is the InChIKey of 2-[4-(7-methyloctyl)piperidin-1-yl]ethyl nitrate?
The InChIKey is UVSWKCXQYWUZEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N2O3/c1-15(2)7-5-3-4-6-8-16-9-11-17(12-10-16)13-14-21-18(19)20/h15-16H,3-14H2,1-2H3.
What are the key properties of 2-[4-(7-methyloctyl)piperidin-1-yl]ethyl nitrate?
2-[4-(7-methyloctyl)piperidin-1-yl]ethyl nitrate has a molecular weight of 300.44 g/mol, XLogP of 3.90, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(7-methyloctyl)piperidin-1-yl]ethyl nitrate is sourced from PubChem (CID 59351933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).