6-methyl-N-(2-propan-2-ylsulfanylethyl)hept-1-en-2-amine

C13H27NS — CID 134398164

IUPAC6-methyl-N-(2-propan-2-ylsulfanylethyl)hept-1-en-2-amine
SMILESC=C(CCCC(C)C)NCCSC(C)C
InChIInChI=1S/C13H27NS/c1-11(2)7-6-8-13(5)14-9-10-15-12(3)4/h11-12,14H,5-10H2,1-4H3
InChIKeyMBILPQHZJJQWHF-UHFFFAOYSA-N
MW229.43 g/mol
LogP4.06
Rot. Bonds9

About 6-methyl-N-(2-propan-2-ylsulfanylethyl)hept-1-en-2-amine

6-methyl-N-(2-propan-2-ylsulfanylethyl)hept-1-en-2-amine (PubChem CID 134398164) has the molecular formula C13H27NS and a molecular weight of 229.43 g/mol. Its IUPAC name is 6-methyl-N-(2-propan-2-ylsulfanylethyl)hept-1-en-2-amine.

Molecular Properties

Compound Name6-methyl-N-(2-propan-2-ylsulfanylethyl)hept-1-en-2-amine
PubChem CID134398164
Molecular FormulaC13H27NS
Molecular Weight229.43 g/mol
Exact Mass229.19
IUPAC Name6-methyl-N-(2-propan-2-ylsulfanylethyl)hept-1-en-2-amine
SMILESC=C(CCCC(C)C)NCCSC(C)C
InChIInChI=1S/C13H27NS/c1-11(2)7-6-8-13(5)14-9-10-15-12(3)4/h11-12,14H,5-10H2,1-4H3
InChIKeyMBILPQHZJJQWHF-UHFFFAOYSA-N
XLogP4.06
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.43
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-N-(2-propan-2-ylsulfanylethyl)hept-1-en-2-amine?
The IUPAC name of 6-methyl-N-(2-propan-2-ylsulfanylethyl)hept-1-en-2-amine (CID 134398164) is 6-methyl-N-(2-propan-2-ylsulfanylethyl)hept-1-en-2-amine.
What is the SMILES notation for 6-methyl-N-(2-propan-2-ylsulfanylethyl)hept-1-en-2-amine?
The canonical SMILES for 6-methyl-N-(2-propan-2-ylsulfanylethyl)hept-1-en-2-amine is C=C(CCCC(C)C)NCCSC(C)C.
What is the InChIKey of 6-methyl-N-(2-propan-2-ylsulfanylethyl)hept-1-en-2-amine?
The InChIKey is MBILPQHZJJQWHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NS/c1-11(2)7-6-8-13(5)14-9-10-15-12(3)4/h11-12,14H,5-10H2,1-4H3.
What are the key properties of 6-methyl-N-(2-propan-2-ylsulfanylethyl)hept-1-en-2-amine?
6-methyl-N-(2-propan-2-ylsulfanylethyl)hept-1-en-2-amine has a molecular weight of 229.43 g/mol, XLogP of 4.06, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-N-(2-propan-2-ylsulfanylethyl)hept-1-en-2-amine is sourced from PubChem (CID 134398164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).