N-ethyl-2-methyl-3-[4-(3-methylbutylsulfanyl)phenyl]butan-1-amine

C18H31NS — CID 20573764

IUPACN-ethyl-2-methyl-3-[4-(3-methylbutylsulfanyl)phenyl]butan-1-amine
SMILESCCNCC(C)C(C)c1ccc(SCCC(C)C)cc1
InChIInChI=1S/C18H31NS/c1-6-19-13-15(4)16(5)17-7-9-18(10-8-17)20-12-11-14(2)3/h7-10,14-16,19H,6,11-13H2,1-5H3
InChIKeyYVEHMSJLKCQNHK-UHFFFAOYSA-N
MW293.52 g/mol
LogP5.17
Rot. Bonds9

About N-ethyl-2-methyl-3-[4-(3-methylbutylsulfanyl)phenyl]butan-1-amine

N-ethyl-2-methyl-3-[4-(3-methylbutylsulfanyl)phenyl]butan-1-amine (PubChem CID 20573764) has the molecular formula C18H31NS and a molecular weight of 293.52 g/mol. Its IUPAC name is N-ethyl-2-methyl-3-[4-(3-methylbutylsulfanyl)phenyl]butan-1-amine.

Molecular Properties

Compound NameN-ethyl-2-methyl-3-[4-(3-methylbutylsulfanyl)phenyl]butan-1-amine
PubChem CID20573764
Molecular FormulaC18H31NS
Molecular Weight293.52 g/mol
Exact Mass293.22
IUPAC NameN-ethyl-2-methyl-3-[4-(3-methylbutylsulfanyl)phenyl]butan-1-amine
SMILESCCNCC(C)C(C)c1ccc(SCCC(C)C)cc1
InChIInChI=1S/C18H31NS/c1-6-19-13-15(4)16(5)17-7-9-18(10-8-17)20-12-11-14(2)3/h7-10,14-16,19H,6,11-13H2,1-5H3
InChIKeyYVEHMSJLKCQNHK-UHFFFAOYSA-N
XLogP5.17
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500293.52
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-methyl-3-[4-(3-methylbutylsulfanyl)phenyl]butan-1-amine?
The IUPAC name of N-ethyl-2-methyl-3-[4-(3-methylbutylsulfanyl)phenyl]butan-1-amine (CID 20573764) is N-ethyl-2-methyl-3-[4-(3-methylbutylsulfanyl)phenyl]butan-1-amine.
What is the SMILES notation for N-ethyl-2-methyl-3-[4-(3-methylbutylsulfanyl)phenyl]butan-1-amine?
The canonical SMILES for N-ethyl-2-methyl-3-[4-(3-methylbutylsulfanyl)phenyl]butan-1-amine is CCNCC(C)C(C)c1ccc(SCCC(C)C)cc1.
What is the InChIKey of N-ethyl-2-methyl-3-[4-(3-methylbutylsulfanyl)phenyl]butan-1-amine?
The InChIKey is YVEHMSJLKCQNHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31NS/c1-6-19-13-15(4)16(5)17-7-9-18(10-8-17)20-12-11-14(2)3/h7-10,14-16,19H,6,11-13H2,1-5H3.
What are the key properties of N-ethyl-2-methyl-3-[4-(3-methylbutylsulfanyl)phenyl]butan-1-amine?
N-ethyl-2-methyl-3-[4-(3-methylbutylsulfanyl)phenyl]butan-1-amine has a molecular weight of 293.52 g/mol, XLogP of 5.17, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-methyl-3-[4-(3-methylbutylsulfanyl)phenyl]butan-1-amine is sourced from PubChem (CID 20573764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).