2,2-diethyl-4-phenylsulfanyl-N-propylbutan-1-amine

C17H29NS — CID 79228599

IUPAC2,2-diethyl-4-phenylsulfanyl-N-propylbutan-1-amine
SMILESCCCNCC(CC)(CC)CCSc1ccccc1
InChIInChI=1S/C17H29NS/c1-4-13-18-15-17(5-2,6-3)12-14-19-16-10-8-7-9-11-16/h7-11,18H,4-6,12-15H2,1-3H3
InChIKeyXJNDMGASSXKRJF-UHFFFAOYSA-N
MW279.49 g/mol
LogP4.97
Rot. Bonds10

About 2,2-diethyl-4-phenylsulfanyl-N-propylbutan-1-amine

2,2-diethyl-4-phenylsulfanyl-N-propylbutan-1-amine (PubChem CID 79228599) has the molecular formula C17H29NS and a molecular weight of 279.49 g/mol. Its IUPAC name is 2,2-diethyl-4-phenylsulfanyl-N-propylbutan-1-amine.

Molecular Properties

Compound Name2,2-diethyl-4-phenylsulfanyl-N-propylbutan-1-amine
PubChem CID79228599
Molecular FormulaC17H29NS
Molecular Weight279.49 g/mol
Exact Mass279.20
IUPAC Name2,2-diethyl-4-phenylsulfanyl-N-propylbutan-1-amine
SMILESCCCNCC(CC)(CC)CCSc1ccccc1
InChIInChI=1S/C17H29NS/c1-4-13-18-15-17(5-2,6-3)12-14-19-16-10-8-7-9-11-16/h7-11,18H,4-6,12-15H2,1-3H3
InChIKeyXJNDMGASSXKRJF-UHFFFAOYSA-N
XLogP4.97
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N,2,2-triethyl-4-phenylsulfanylbutan-1-amine
CID 79228377
2,2-diethyl-4-phenylsulfanyl-N-propan-2-ylbutan-1-amine
CID 79228777
2,2-diethyl-5-phenyl-N-propylpentan-1-amine
CID 63509322
2-ethyl-N-(2-methoxyethyl)-2-methyl-4-phenylsulfanylbutan-1-amine
CID 79227224
2,2-diethyl-N-propylbutan-1-amine
CID 62724441
3-methyl-1-phenylsulfanylhexan-3-amine
CID 79223944
N,2,2-triethyl-N-phenyl-N'-propylpropane-1,3-diamine
CID 63481796
2,2-diethyl-N-propyl-4-thiophen-2-ylbutan-1-amine
CID 63773575
2-ethyl-2-phenyl-N-propylbutan-1-amine
CID 62596576
N-[[4-(3,3-dimethylbutylsulfanyl)phenyl]methyl]propan-1-amine
CID 113384839
2,2-diethyl-N-propylnonan-1-amine
CID 63507422
2-methyl-4-phenylsulfanylbutan-2-amine
CID 10584022

Frequently Asked Questions

What is the IUPAC name of 2,2-diethyl-4-phenylsulfanyl-N-propylbutan-1-amine?
The IUPAC name of 2,2-diethyl-4-phenylsulfanyl-N-propylbutan-1-amine (CID 79228599) is 2,2-diethyl-4-phenylsulfanyl-N-propylbutan-1-amine.
What is the SMILES notation for 2,2-diethyl-4-phenylsulfanyl-N-propylbutan-1-amine?
The canonical SMILES for 2,2-diethyl-4-phenylsulfanyl-N-propylbutan-1-amine is CCCNCC(CC)(CC)CCSc1ccccc1.
What is the InChIKey of 2,2-diethyl-4-phenylsulfanyl-N-propylbutan-1-amine?
The InChIKey is XJNDMGASSXKRJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NS/c1-4-13-18-15-17(5-2,6-3)12-14-19-16-10-8-7-9-11-16/h7-11,18H,4-6,12-15H2,1-3H3.
What are the key properties of 2,2-diethyl-4-phenylsulfanyl-N-propylbutan-1-amine?
2,2-diethyl-4-phenylsulfanyl-N-propylbutan-1-amine has a molecular weight of 279.49 g/mol, XLogP of 4.97, 10 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-propylbutan-1-amine is sourced from PubChem (CID 79228599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).