6-methyl-N-[(5-nitrothiophen-3-yl)methyl]heptan-2-amine

C13H22N2O2S — CID 54921426

IUPAC6-methyl-N-[(5-nitrothiophen-3-yl)methyl]heptan-2-amine
SMILESCC(C)CCCC(C)NCc1csc([N+](=O)[O-])c1
InChIInChI=1S/C13H22N2O2S/c1-10(2)5-4-6-11(3)14-8-12-7-13(15(16)17)18-9-12/h7,9-11,14H,4-6,8H2,1-3H3
InChIKeyMDAUZGZOMBDQFZ-UHFFFAOYSA-N
MW270.40 g/mol
LogP3.96
Rot. Bonds8

About 6-methyl-N-[(5-nitrothiophen-3-yl)methyl]heptan-2-amine

6-methyl-N-[(5-nitrothiophen-3-yl)methyl]heptan-2-amine (PubChem CID 54921426) has the molecular formula C13H22N2O2S and a molecular weight of 270.40 g/mol. Its IUPAC name is 6-methyl-N-[(5-nitrothiophen-3-yl)methyl]heptan-2-amine.

Molecular Properties

Compound Name6-methyl-N-[(5-nitrothiophen-3-yl)methyl]heptan-2-amine
PubChem CID54921426
Molecular FormulaC13H22N2O2S
Molecular Weight270.40 g/mol
Exact Mass270.14
IUPAC Name6-methyl-N-[(5-nitrothiophen-3-yl)methyl]heptan-2-amine
SMILESCC(C)CCCC(C)NCc1csc([N+](=O)[O-])c1
InChIInChI=1S/C13H22N2O2S/c1-10(2)5-4-6-11(3)14-8-12-7-13(15(16)17)18-9-12/h7,9-11,14H,4-6,8H2,1-3H3
InChIKeyMDAUZGZOMBDQFZ-UHFFFAOYSA-N
XLogP3.96
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.40
LogP ≤ 53.96
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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Frequently Asked Questions

What is the IUPAC name of 6-methyl-N-[(5-nitrothiophen-3-yl)methyl]heptan-2-amine?
The IUPAC name of 6-methyl-N-[(5-nitrothiophen-3-yl)methyl]heptan-2-amine (CID 54921426) is 6-methyl-N-[(5-nitrothiophen-3-yl)methyl]heptan-2-amine.
What is the SMILES notation for 6-methyl-N-[(5-nitrothiophen-3-yl)methyl]heptan-2-amine?
The canonical SMILES for 6-methyl-N-[(5-nitrothiophen-3-yl)methyl]heptan-2-amine is CC(C)CCCC(C)NCc1csc([N+](=O)[O-])c1.
What is the InChIKey of 6-methyl-N-[(5-nitrothiophen-3-yl)methyl]heptan-2-amine?
The InChIKey is MDAUZGZOMBDQFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O2S/c1-10(2)5-4-6-11(3)14-8-12-7-13(15(16)17)18-9-12/h7,9-11,14H,4-6,8H2,1-3H3.
What are the key properties of 6-methyl-N-[(5-nitrothiophen-3-yl)methyl]heptan-2-amine?
6-methyl-N-[(5-nitrothiophen-3-yl)methyl]heptan-2-amine has a molecular weight of 270.40 g/mol, XLogP of 3.96, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-N-[(5-nitrothiophen-3-yl)methyl]heptan-2-amine is sourced from PubChem (CID 54921426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).