N-butyl-N-ethyl-3,3,4,5-tetramethyl-7-methylsulfanylheptan-1-amine

C18H39NS — CID 123828036

IUPACN-butyl-N-ethyl-3,3,4,5-tetramethyl-7-methylsulfanylheptan-1-amine
SMILESCCCCN(CC)CCC(C)(C)C(C)C(C)CCSC
InChIInChI=1S/C18H39NS/c1-8-10-13-19(9-2)14-12-18(5,6)17(4)16(3)11-15-20-7/h16-17H,8-15H2,1-7H3
InChIKeyJFTIZPYTEJHIKQ-UHFFFAOYSA-N
MW301.58 g/mol
LogP5.55
Rot. Bonds12

About N-butyl-N-ethyl-3,3,4,5-tetramethyl-7-methylsulfanylheptan-1-amine

N-butyl-N-ethyl-3,3,4,5-tetramethyl-7-methylsulfanylheptan-1-amine (PubChem CID 123828036) has the molecular formula C18H39NS and a molecular weight of 301.58 g/mol. Its IUPAC name is N-butyl-N-ethyl-3,3,4,5-tetramethyl-7-methylsulfanylheptan-1-amine.

Molecular Properties

Compound NameN-butyl-N-ethyl-3,3,4,5-tetramethyl-7-methylsulfanylheptan-1-amine
PubChem CID123828036
Molecular FormulaC18H39NS
Molecular Weight301.58 g/mol
Exact Mass301.28
IUPAC NameN-butyl-N-ethyl-3,3,4,5-tetramethyl-7-methylsulfanylheptan-1-amine
SMILESCCCCN(CC)CCC(C)(C)C(C)C(C)CCSC
InChIInChI=1S/C18H39NS/c1-8-10-13-19(9-2)14-12-18(5,6)17(4)16(3)11-15-20-7/h16-17H,8-15H2,1-7H3
InChIKeyJFTIZPYTEJHIKQ-UHFFFAOYSA-N
XLogP5.55
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500301.58
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-butyl-N-ethyl-3,3,4,5-tetramethyl-7-methylsulfanylheptan-1-amine?
The IUPAC name of N-butyl-N-ethyl-3,3,4,5-tetramethyl-7-methylsulfanylheptan-1-amine (CID 123828036) is N-butyl-N-ethyl-3,3,4,5-tetramethyl-7-methylsulfanylheptan-1-amine.
What is the SMILES notation for N-butyl-N-ethyl-3,3,4,5-tetramethyl-7-methylsulfanylheptan-1-amine?
The canonical SMILES for N-butyl-N-ethyl-3,3,4,5-tetramethyl-7-methylsulfanylheptan-1-amine is CCCCN(CC)CCC(C)(C)C(C)C(C)CCSC.
What is the InChIKey of N-butyl-N-ethyl-3,3,4,5-tetramethyl-7-methylsulfanylheptan-1-amine?
The InChIKey is JFTIZPYTEJHIKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H39NS/c1-8-10-13-19(9-2)14-12-18(5,6)17(4)16(3)11-15-20-7/h16-17H,8-15H2,1-7H3.
What are the key properties of N-butyl-N-ethyl-3,3,4,5-tetramethyl-7-methylsulfanylheptan-1-amine?
N-butyl-N-ethyl-3,3,4,5-tetramethyl-7-methylsulfanylheptan-1-amine has a molecular weight of 301.58 g/mol, XLogP of 5.55, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-ethyl-3,3,4,5-tetramethyl-7-methylsulfanylheptan-1-amine is sourced from PubChem (CID 123828036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).