2,2-diethyl-4-phenylsulfanyl-N-propan-2-ylbutan-1-amine

C17H29NS — CID 79228777

IUPAC2,2-diethyl-4-phenylsulfanyl-N-propan-2-ylbutan-1-amine
SMILESCCC(CC)(CCSc1ccccc1)CNC(C)C
InChIInChI=1S/C17H29NS/c1-5-17(6-2,14-18-15(3)4)12-13-19-16-10-8-7-9-11-16/h7-11,15,18H,5-6,12-14H2,1-4H3
InChIKeyISZQNKJOPUNKKQ-UHFFFAOYSA-N
MW279.49 g/mol
LogP4.97
Rot. Bonds9

About 2,2-diethyl-4-phenylsulfanyl-N-propan-2-ylbutan-1-amine

2,2-diethyl-4-phenylsulfanyl-N-propan-2-ylbutan-1-amine (PubChem CID 79228777) has the molecular formula C17H29NS and a molecular weight of 279.49 g/mol. Its IUPAC name is 2,2-diethyl-4-phenylsulfanyl-N-propan-2-ylbutan-1-amine.

Molecular Properties

Compound Name2,2-diethyl-4-phenylsulfanyl-N-propan-2-ylbutan-1-amine
PubChem CID79228777
Molecular FormulaC17H29NS
Molecular Weight279.49 g/mol
Exact Mass279.20
IUPAC Name2,2-diethyl-4-phenylsulfanyl-N-propan-2-ylbutan-1-amine
SMILESCCC(CC)(CCSc1ccccc1)CNC(C)C
InChIInChI=1S/C17H29NS/c1-5-17(6-2,14-18-15(3)4)12-13-19-16-10-8-7-9-11-16/h7-11,15,18H,5-6,12-14H2,1-4H3
InChIKeyISZQNKJOPUNKKQ-UHFFFAOYSA-N
XLogP4.97
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 ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2,2-dimethyl-4-phenylsulfanyl-N-propan-2-ylbutan-1-amine
CID 79228773
N,2,2-triethyl-4-phenylsulfanylbutan-1-amine
CID 79228377
2,2-diethyl-4-phenylsulfanyl-N-propylbutan-1-amine
CID 79228599
3,3-dimethyl-2-(2-phenylsulfanylethyl)-N-propan-2-ylbutan-1-amine
CID 83139032
2-(2-phenylsulfanylethyl)-N-propan-2-ylpentan-1-amine
CID 79227368
N-ethyl-4-methyl-6-phenylsulfanylhexan-2-amine
CID 79224233
N'-methyl-N'-(2-phenylsulfanylethyl)-N-propan-2-ylethane-1,2-diamine
CID 79221911
2-methyl-4-phenylsulfanylbutan-2-amine
CID 10584022
3-methyl-1-phenylsulfanylhexan-3-amine
CID 79223944
2-ethyl-N-(2-methoxyethyl)-2-methyl-4-phenylsulfanylbutan-1-amine
CID 79227224
2-ethyl-2-(methylamino)-5-phenylsulfanylpentan-1-ol
CID 106811106
2-ethyl-2-methyl-4-phenoxy-N-propan-2-ylbutan-1-amine
CID 62724275

Frequently Asked Questions

What is the IUPAC name of 2,2-diethyl-4-phenylsulfanyl-N-propan-2-ylbutan-1-amine?
The IUPAC name of 2,2-diethyl-4-phenylsulfanyl-N-propan-2-ylbutan-1-amine (CID 79228777) is 2,2-diethyl-4-phenylsulfanyl-N-propan-2-ylbutan-1-amine.
What is the SMILES notation for 2,2-diethyl-4-phenylsulfanyl-N-propan-2-ylbutan-1-amine?
The canonical SMILES for 2,2-diethyl-4-phenylsulfanyl-N-propan-2-ylbutan-1-amine is CCC(CC)(CCSc1ccccc1)CNC(C)C.
What is the InChIKey of 2,2-diethyl-4-phenylsulfanyl-N-propan-2-ylbutan-1-amine?
The InChIKey is ISZQNKJOPUNKKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NS/c1-5-17(6-2,14-18-15(3)4)12-13-19-16-10-8-7-9-11-16/h7-11,15,18H,5-6,12-14H2,1-4H3.
What are the key properties of 2,2-diethyl-4-phenylsulfanyl-N-propan-2-ylbutan-1-amine?
2,2-diethyl-4-phenylsulfanyl-N-propan-2-ylbutan-1-amine has a molecular weight of 279.49 g/mol, XLogP of 4.97, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diethyl-4-phenylsulfanyl-N-propan-2-ylbutan-1-amine is sourced from PubChem (CID 79228777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).