N-ethyl-2-(3-methylbutylsulfanyl)-1-phenylbutan-1-amine

C17H29NS — CID 107763889

IUPACN-ethyl-2-(3-methylbutylsulfanyl)-1-phenylbutan-1-amine
SMILESCCNC(c1ccccc1)C(CC)SCCC(C)C
InChIInChI=1S/C17H29NS/c1-5-16(19-13-12-14(3)4)17(18-6-2)15-10-8-7-9-11-15/h7-11,14,16-18H,5-6,12-13H2,1-4H3
InChIKeyYRJWTTSPBPKUQY-UHFFFAOYSA-N
MW279.49 g/mol
LogP4.90
Rot. Bonds9

About N-ethyl-2-(3-methylbutylsulfanyl)-1-phenylbutan-1-amine

N-ethyl-2-(3-methylbutylsulfanyl)-1-phenylbutan-1-amine (PubChem CID 107763889) has the molecular formula C17H29NS and a molecular weight of 279.49 g/mol. Its IUPAC name is N-ethyl-2-(3-methylbutylsulfanyl)-1-phenylbutan-1-amine.

Molecular Properties

Compound NameN-ethyl-2-(3-methylbutylsulfanyl)-1-phenylbutan-1-amine
PubChem CID107763889
Molecular FormulaC17H29NS
Molecular Weight279.49 g/mol
Exact Mass279.20
IUPAC NameN-ethyl-2-(3-methylbutylsulfanyl)-1-phenylbutan-1-amine
SMILESCCNC(c1ccccc1)C(CC)SCCC(C)C
InChIInChI=1S/C17H29NS/c1-5-16(19-13-12-14(3)4)17(18-6-2)15-10-8-7-9-11-15/h7-11,14,16-18H,5-6,12-13H2,1-4H3
InChIKeyYRJWTTSPBPKUQY-UHFFFAOYSA-N
XLogP4.90
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.49
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-(3-methylbutylsulfanyl)-1-phenylbutan-1-amine?
The IUPAC name of N-ethyl-2-(3-methylbutylsulfanyl)-1-phenylbutan-1-amine (CID 107763889) is N-ethyl-2-(3-methylbutylsulfanyl)-1-phenylbutan-1-amine.
What is the SMILES notation for N-ethyl-2-(3-methylbutylsulfanyl)-1-phenylbutan-1-amine?
The canonical SMILES for N-ethyl-2-(3-methylbutylsulfanyl)-1-phenylbutan-1-amine is CCNC(c1ccccc1)C(CC)SCCC(C)C.
What is the InChIKey of N-ethyl-2-(3-methylbutylsulfanyl)-1-phenylbutan-1-amine?
The InChIKey is YRJWTTSPBPKUQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NS/c1-5-16(19-13-12-14(3)4)17(18-6-2)15-10-8-7-9-11-15/h7-11,14,16-18H,5-6,12-13H2,1-4H3.
What are the key properties of N-ethyl-2-(3-methylbutylsulfanyl)-1-phenylbutan-1-amine?
N-ethyl-2-(3-methylbutylsulfanyl)-1-phenylbutan-1-amine has a molecular weight of 279.49 g/mol, XLogP of 4.90, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-(3-methylbutylsulfanyl)-1-phenylbutan-1-amine is sourced from PubChem (CID 107763889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).