3,3-dimethyl-2-(2-phenylsulfanylethyl)-N-propan-2-ylbutan-1-amine

C17H29NS — CID 83139032

IUPAC3,3-dimethyl-2-(2-phenylsulfanylethyl)-N-propan-2-ylbutan-1-amine
SMILESCC(C)NCC(CCSc1ccccc1)C(C)(C)C
InChIInChI=1S/C17H29NS/c1-14(2)18-13-15(17(3,4)5)11-12-19-16-9-7-6-8-10-16/h6-10,14-15,18H,11-13H2,1-5H3
InChIKeyAKXDWWKHIBBNKN-UHFFFAOYSA-N
MW279.49 g/mol
LogP4.83
Rot. Bonds7

About 3,3-dimethyl-2-(2-phenylsulfanylethyl)-N-propan-2-ylbutan-1-amine

3,3-dimethyl-2-(2-phenylsulfanylethyl)-N-propan-2-ylbutan-1-amine (PubChem CID 83139032) has the molecular formula C17H29NS and a molecular weight of 279.49 g/mol. Its IUPAC name is 3,3-dimethyl-2-(2-phenylsulfanylethyl)-N-propan-2-ylbutan-1-amine.

Molecular Properties

Compound Name3,3-dimethyl-2-(2-phenylsulfanylethyl)-N-propan-2-ylbutan-1-amine
PubChem CID83139032
Molecular FormulaC17H29NS
Molecular Weight279.49 g/mol
Exact Mass279.20
IUPAC Name3,3-dimethyl-2-(2-phenylsulfanylethyl)-N-propan-2-ylbutan-1-amine
SMILESCC(C)NCC(CCSc1ccccc1)C(C)(C)C
InChIInChI=1S/C17H29NS/c1-14(2)18-13-15(17(3,4)5)11-12-19-16-9-7-6-8-10-16/h6-10,14-15,18H,11-13H2,1-5H3
InChIKeyAKXDWWKHIBBNKN-UHFFFAOYSA-N
XLogP4.83
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.49
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[3,3-dimethyl-2-(2-phenylsulfanylethyl)butyl]cyclopropanamine
CID 83139827
2-(2-phenylsulfanylethyl)-N-propan-2-ylpentan-1-amine
CID 79227368
2-tert-butyl-5-phenyl-N-propan-2-ylpentan-1-amine
CID 83138928
2,2-dimethyl-4-phenylsulfanyl-N-propan-2-ylbutan-1-amine
CID 79228773
2,2-diethyl-4-phenylsulfanyl-N-propan-2-ylbutan-1-amine
CID 79228777
4-methyl-3-(2-phenylsulfanylethyl)pentan-2-ol
CID 79228749
N-(2-methyl-4-phenylsulfanylbutyl)cyclobutanamine
CID 114899233
N,2,2-trimethyl-7-phenylsulfanylheptan-3-amine
CID 79223913
N-ethyl-4-methyl-6-phenylsulfanylhexan-2-amine
CID 79224233
N'-methyl-N'-(2-phenylsulfanylethyl)-N-propan-2-ylethane-1,2-diamine
CID 79221911
N-(2-methyl-4-phenylsulfanylbutyl)cyclopropanamine
CID 79228974
1-N,1-N,3-trimethyl-2-N-(2-phenylsulfanylethyl)butane-1,2-diamine
CID 79222093

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-2-(2-phenylsulfanylethyl)-N-propan-2-ylbutan-1-amine?
The IUPAC name of 3,3-dimethyl-2-(2-phenylsulfanylethyl)-N-propan-2-ylbutan-1-amine (CID 83139032) is 3,3-dimethyl-2-(2-phenylsulfanylethyl)-N-propan-2-ylbutan-1-amine.
What is the SMILES notation for 3,3-dimethyl-2-(2-phenylsulfanylethyl)-N-propan-2-ylbutan-1-amine?
The canonical SMILES for 3,3-dimethyl-2-(2-phenylsulfanylethyl)-N-propan-2-ylbutan-1-amine is CC(C)NCC(CCSc1ccccc1)C(C)(C)C.
What is the InChIKey of 3,3-dimethyl-2-(2-phenylsulfanylethyl)-N-propan-2-ylbutan-1-amine?
The InChIKey is AKXDWWKHIBBNKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NS/c1-14(2)18-13-15(17(3,4)5)11-12-19-16-9-7-6-8-10-16/h6-10,14-15,18H,11-13H2,1-5H3.
What are the key properties of 3,3-dimethyl-2-(2-phenylsulfanylethyl)-N-propan-2-ylbutan-1-amine?
3,3-dimethyl-2-(2-phenylsulfanylethyl)-N-propan-2-ylbutan-1-amine has a molecular weight of 279.49 g/mol, XLogP of 4.83, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-2-(2-phenylsulfanylethyl)-N-propan-2-ylbutan-1-amine is sourced from PubChem (CID 83139032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).