N,2,4-trimethyl-N-(1-methylsulfanylethyl)heptan-3-amine

C13H29NS — CID 123347537

IUPACN,2,4-trimethyl-N-(1-methylsulfanylethyl)heptan-3-amine
SMILESCCCC(C)C(C(C)C)N(C)C(C)SC
InChIInChI=1S/C13H29NS/c1-8-9-11(4)13(10(2)3)14(6)12(5)15-7/h10-13H,8-9H2,1-7H3
InChIKeyFNCJIDKUBDBIHK-UHFFFAOYSA-N
MW231.45 g/mol
LogP4.09
Rot. Bonds7

About N,2,4-trimethyl-N-(1-methylsulfanylethyl)heptan-3-amine

N,2,4-trimethyl-N-(1-methylsulfanylethyl)heptan-3-amine (PubChem CID 123347537) has the molecular formula C13H29NS and a molecular weight of 231.45 g/mol. Its IUPAC name is N,2,4-trimethyl-N-(1-methylsulfanylethyl)heptan-3-amine.

Molecular Properties

Compound NameN,2,4-trimethyl-N-(1-methylsulfanylethyl)heptan-3-amine
PubChem CID123347537
Molecular FormulaC13H29NS
Molecular Weight231.45 g/mol
Exact Mass231.20
IUPAC NameN,2,4-trimethyl-N-(1-methylsulfanylethyl)heptan-3-amine
SMILESCCCC(C)C(C(C)C)N(C)C(C)SC
InChIInChI=1S/C13H29NS/c1-8-9-11(4)13(10(2)3)14(6)12(5)15-7/h10-13H,8-9H2,1-7H3
InChIKeyFNCJIDKUBDBIHK-UHFFFAOYSA-N
XLogP4.09
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.45
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,2,4-trimethyl-N-(1-methylsulfanylethyl)heptan-3-amine?
The IUPAC name of N,2,4-trimethyl-N-(1-methylsulfanylethyl)heptan-3-amine (CID 123347537) is N,2,4-trimethyl-N-(1-methylsulfanylethyl)heptan-3-amine.
What is the SMILES notation for N,2,4-trimethyl-N-(1-methylsulfanylethyl)heptan-3-amine?
The canonical SMILES for N,2,4-trimethyl-N-(1-methylsulfanylethyl)heptan-3-amine is CCCC(C)C(C(C)C)N(C)C(C)SC.
What is the InChIKey of N,2,4-trimethyl-N-(1-methylsulfanylethyl)heptan-3-amine?
The InChIKey is FNCJIDKUBDBIHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H29NS/c1-8-9-11(4)13(10(2)3)14(6)12(5)15-7/h10-13H,8-9H2,1-7H3.
What are the key properties of N,2,4-trimethyl-N-(1-methylsulfanylethyl)heptan-3-amine?
N,2,4-trimethyl-N-(1-methylsulfanylethyl)heptan-3-amine has a molecular weight of 231.45 g/mol, XLogP of 4.09, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,2,4-trimethyl-N-(1-methylsulfanylethyl)heptan-3-amine is sourced from PubChem (CID 123347537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).