2-[1-(aminomethyl)cyclohexyl]propyl nitrate

C10H20N2O3 — CID 142653717

IUPAC2-[1-(aminomethyl)cyclohexyl]propyl nitrate
SMILESCC(CO[N+](=O)[O-])C1(CN)CCCCC1
InChIInChI=1S/C10H20N2O3/c1-9(7-15-12(13)14)10(8-11)5-3-2-4-6-10/h9H,2-8,11H2,1H3
InChIKeyKPIXPLQCWYJPQA-UHFFFAOYSA-N
MW216.28 g/mol
LogP1.74
Rot. Bonds5

About 2-[1-(aminomethyl)cyclohexyl]propyl nitrate

2-[1-(aminomethyl)cyclohexyl]propyl nitrate (PubChem CID 142653717) has the molecular formula C10H20N2O3 and a molecular weight of 216.28 g/mol. Its IUPAC name is 2-[1-(aminomethyl)cyclohexyl]propyl nitrate.

Molecular Properties

Compound Name2-[1-(aminomethyl)cyclohexyl]propyl nitrate
PubChem CID142653717
Molecular FormulaC10H20N2O3
Molecular Weight216.28 g/mol
Exact Mass216.15
IUPAC Name2-[1-(aminomethyl)cyclohexyl]propyl nitrate
SMILESCC(CO[N+](=O)[O-])C1(CN)CCCCC1
InChIInChI=1S/C10H20N2O3/c1-9(7-15-12(13)14)10(8-11)5-3-2-4-6-10/h9H,2-8,11H2,1H3
InChIKeyKPIXPLQCWYJPQA-UHFFFAOYSA-N
XLogP1.74
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

1-[1-(aminomethyl)cycloheptyl]-2-methylpropan-1-ol
CID 79138126
3-[1-(aminomethyl)cyclobutyl]butan-1-ol
CID 71758156
[(2R)-2-hydroxypropyl] nitrate
CID 123944306
2-(1-nitrooxypropan-2-yloxy)propyl nitrate
CID 142775716
2-[1-(aminomethyl)cycloheptyl]-2-hydroxyacetaldehyde
CID 79123517
1-[1-(aminomethyl)cyclopentyl]-2,2-dimethoxyethanol
CID 79123314
(3-bromo-2-methylpropyl) nitrate
CID 18714887
[3-[3-(aminomethyl)-5,7-diethyl-1-adamantyl]-1-nitrooxybutan-2-yl] nitrate
CID 155645133
2-(1-butan-2-ylcyclohexyl)acetic acid
CID 83819034
1-(1-aminopropan-2-yl)cyclopentan-1-ol
CID 79127833
azanium (2S)-2-amino-3-nitrooxypropanoate
CID 139922689
2-[1-(1-aminoethyl)cyclohexyl]ethanol
CID 66091695

Frequently Asked Questions

What is the IUPAC name of 2-[1-(aminomethyl)cyclohexyl]propyl nitrate?
The IUPAC name of 2-[1-(aminomethyl)cyclohexyl]propyl nitrate (CID 142653717) is 2-[1-(aminomethyl)cyclohexyl]propyl nitrate.
What is the SMILES notation for 2-[1-(aminomethyl)cyclohexyl]propyl nitrate?
The canonical SMILES for 2-[1-(aminomethyl)cyclohexyl]propyl nitrate is CC(CO[N+](=O)[O-])C1(CN)CCCCC1.
What is the InChIKey of 2-[1-(aminomethyl)cyclohexyl]propyl nitrate?
The InChIKey is KPIXPLQCWYJPQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2O3/c1-9(7-15-12(13)14)10(8-11)5-3-2-4-6-10/h9H,2-8,11H2,1H3.
What are the key properties of 2-[1-(aminomethyl)cyclohexyl]propyl nitrate?
2-[1-(aminomethyl)cyclohexyl]propyl nitrate has a molecular weight of 216.28 g/mol, XLogP of 1.74, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(aminomethyl)cyclohexyl]propyl nitrate is sourced from PubChem (CID 142653717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).