3-(2-methoxyethoxy)-N-(1-methylsulfanyl-2-nitroethenyl)propan-1-amine

C9H18N2O4S — CID 171316194

IUPAC3-(2-methoxyethoxy)-N-(1-methylsulfanyl-2-nitroethenyl)propan-1-amine
SMILESCOCCOCCCNC(=C[N+](=O)[O-])SC
InChIInChI=1S/C9H18N2O4S/c1-14-6-7-15-5-3-4-10-9(16-2)8-11(12)13/h8,10H,3-7H2,1-2H3
InChIKeyVLDVWJPKXLAOPK-UHFFFAOYSA-N
MW250.32 g/mol
LogP1.07
Rot. Bonds10

About 3-(2-methoxyethoxy)-N-(1-methylsulfanyl-2-nitroethenyl)propan-1-amine

3-(2-methoxyethoxy)-N-(1-methylsulfanyl-2-nitroethenyl)propan-1-amine (PubChem CID 171316194) has the molecular formula C9H18N2O4S and a molecular weight of 250.32 g/mol. Its IUPAC name is 3-(2-methoxyethoxy)-N-(1-methylsulfanyl-2-nitroethenyl)propan-1-amine.

Molecular Properties

Compound Name3-(2-methoxyethoxy)-N-(1-methylsulfanyl-2-nitroethenyl)propan-1-amine
PubChem CID171316194
Molecular FormulaC9H18N2O4S
Molecular Weight250.32 g/mol
Exact Mass250.10
IUPAC Name3-(2-methoxyethoxy)-N-(1-methylsulfanyl-2-nitroethenyl)propan-1-amine
SMILESCOCCOCCCNC(=C[N+](=O)[O-])SC
InChIInChI=1S/C9H18N2O4S/c1-14-6-7-15-5-3-4-10-9(16-2)8-11(12)13/h8,10H,3-7H2,1-2H3
InChIKeyVLDVWJPKXLAOPK-UHFFFAOYSA-N
XLogP1.07
TPSA73.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 51.07
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'}

Analyze 3-(2-methoxyethoxy)-N-(1-methylsulfanyl-2-nitroethenyl)propan-1-amine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxyethoxy)-N-(1-methylsulfanyl-2-nitroethenyl)propan-1-amine?
The IUPAC name of 3-(2-methoxyethoxy)-N-(1-methylsulfanyl-2-nitroethenyl)propan-1-amine (CID 171316194) is 3-(2-methoxyethoxy)-N-(1-methylsulfanyl-2-nitroethenyl)propan-1-amine.
What is the SMILES notation for 3-(2-methoxyethoxy)-N-(1-methylsulfanyl-2-nitroethenyl)propan-1-amine?
The canonical SMILES for 3-(2-methoxyethoxy)-N-(1-methylsulfanyl-2-nitroethenyl)propan-1-amine is COCCOCCCNC(=C[N+](=O)[O-])SC.
What is the InChIKey of 3-(2-methoxyethoxy)-N-(1-methylsulfanyl-2-nitroethenyl)propan-1-amine?
The InChIKey is VLDVWJPKXLAOPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O4S/c1-14-6-7-15-5-3-4-10-9(16-2)8-11(12)13/h8,10H,3-7H2,1-2H3.
What are the key properties of 3-(2-methoxyethoxy)-N-(1-methylsulfanyl-2-nitroethenyl)propan-1-amine?
3-(2-methoxyethoxy)-N-(1-methylsulfanyl-2-nitroethenyl)propan-1-amine has a molecular weight of 250.32 g/mol, XLogP of 1.07, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxyethoxy)-N-(1-methylsulfanyl-2-nitroethenyl)propan-1-amine is sourced from PubChem (CID 171316194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).