1-aminododecyl nitrate

C12H26N2O3 — CID 174374802

IUPAC1-aminododecyl nitrate
SMILESCCCCCCCCCCCC(N)O[N+](=O)[O-]
InChIInChI=1S/C12H26N2O3/c1-2-3-4-5-6-7-8-9-10-11-12(13)17-14(15)16/h12H,2-11,13H2,1H3
InChIKeyIWEAJFNWJAWQIL-UHFFFAOYSA-N
MW246.35 g/mol
LogP3.40
Rot. Bonds12

About 1-aminododecyl nitrate

1-aminododecyl nitrate (PubChem CID 174374802) has the molecular formula C12H26N2O3 and a molecular weight of 246.35 g/mol. Its IUPAC name is 1-aminododecyl nitrate.

Molecular Properties

Compound Name1-aminododecyl nitrate
PubChem CID174374802
Molecular FormulaC12H26N2O3
Molecular Weight246.35 g/mol
Exact Mass246.19
IUPAC Name1-aminododecyl nitrate
SMILESCCCCCCCCCCCC(N)O[N+](=O)[O-]
InChIInChI=1S/C12H26N2O3/c1-2-3-4-5-6-7-8-9-10-11-12(13)17-14(15)16/h12H,2-11,13H2,1H3
InChIKeyIWEAJFNWJAWQIL-UHFFFAOYSA-N
XLogP3.40
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-aminododecyl nitrate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-aminooctadecyl nitrate
CID 174904114
undecan-6-yl nitrate
CID 91750842
1-iodooctyl nitrate
CID 87604424
(3S)-2-nitroundecan-3-ol
CID 57066249
2-nitrodecan-3-ol
CID 11629807
bis(1-aminodecyl) oxalate
CID 174693733
1,2-dihydroxyundecan-3-yl nitrate
CID 15167145
O-(1-aminoheptyl)hydroxylamine
CID 89080647
7-nitrohexadecane
CID 87201115
6-nitrododecane
CID 11095997
9-nitrooctadecane
CID 87201118
2-nitropentadecane
CID 87201105

Frequently Asked Questions

What is the IUPAC name of 1-aminododecyl nitrate?
The IUPAC name of 1-aminododecyl nitrate (CID 174374802) is 1-aminododecyl nitrate.
What is the SMILES notation for 1-aminododecyl nitrate?
The canonical SMILES for 1-aminododecyl nitrate is CCCCCCCCCCCC(N)O[N+](=O)[O-].
What is the InChIKey of 1-aminododecyl nitrate?
The InChIKey is IWEAJFNWJAWQIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26N2O3/c1-2-3-4-5-6-7-8-9-10-11-12(13)17-14(15)16/h12H,2-11,13H2,1H3.
What are the key properties of 1-aminododecyl nitrate?
1-aminododecyl nitrate has a molecular weight of 246.35 g/mol, XLogP of 3.40, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-aminododecyl nitrate is sourced from PubChem (CID 174374802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).