N-tert-butyl-2,2-dimethyl-3-(4-methylsulfanylphenoxy)propan-1-amine

C16H27NOS — CID 79628294

IUPACN-tert-butyl-2,2-dimethyl-3-(4-methylsulfanylphenoxy)propan-1-amine
SMILESCSc1ccc(OCC(C)(C)CNC(C)(C)C)cc1
InChIInChI=1S/C16H27NOS/c1-15(2,3)17-11-16(4,5)12-18-13-7-9-14(19-6)10-8-13/h7-10,17H,11-12H2,1-6H3
InChIKeyJFSYZBYEDGFJIM-UHFFFAOYSA-N
MW281.47 g/mol
LogP4.20
Rot. Bonds6

About N-tert-butyl-2,2-dimethyl-3-(4-methylsulfanylphenoxy)propan-1-amine

N-tert-butyl-2,2-dimethyl-3-(4-methylsulfanylphenoxy)propan-1-amine (PubChem CID 79628294) has the molecular formula C16H27NOS and a molecular weight of 281.47 g/mol. Its IUPAC name is N-tert-butyl-2,2-dimethyl-3-(4-methylsulfanylphenoxy)propan-1-amine.

Molecular Properties

Compound NameN-tert-butyl-2,2-dimethyl-3-(4-methylsulfanylphenoxy)propan-1-amine
PubChem CID79628294
Molecular FormulaC16H27NOS
Molecular Weight281.47 g/mol
Exact Mass281.18
IUPAC NameN-tert-butyl-2,2-dimethyl-3-(4-methylsulfanylphenoxy)propan-1-amine
SMILESCSc1ccc(OCC(C)(C)CNC(C)(C)C)cc1
InChIInChI=1S/C16H27NOS/c1-15(2,3)17-11-16(4,5)12-18-13-7-9-14(19-6)10-8-13/h7-10,17H,11-12H2,1-6H3
InChIKeyJFSYZBYEDGFJIM-UHFFFAOYSA-N
XLogP4.20
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.47
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-tert-butyl-3-(3-ethoxyphenoxy)-2,2-dimethylpropan-1-amine
CID 79621302
1-methylsulfanyl-4-[2-(4-methylsulfanylphenoxy)ethoxy]benzene
CID 70368066
N-[3-(4-ethoxyphenoxy)-2,2-dimethylpropyl]cyclopropanamine
CID 79627900
N-tert-butyl-3-[(4-methoxyphenyl)methoxy]-2,2-dimethylpropan-1-amine
CID 79628757
1-(2-ethoxyethoxy)-4-methylsulfanylbenzene
CID 57317041
2-methyl-N-[[3-(4-methylsulfanylphenoxy)-4-pyridinyl]methyl]propan-2-amine
CID 105075661
4-chloro-N-[2-methyl-1-(4-methylsulfanylphenoxy)propan-2-yl]benzenesulfonamide
CID 21178372
3-(4-tert-butylphenoxy)-2,2-dimethyl-N-propan-2-ylpropan-1-amine
CID 79626396
N-tert-butyl-3-(5-chloro-2-methylphenoxy)-2,2-dimethylpropan-1-amine
CID 79628140
N,2,2-trimethyl-3-[4-(2-methylbutan-2-yl)phenoxy]propan-1-amine
CID 79626869
1-(tert-butylamino)-2-(4-ethoxyphenyl)propan-2-ol
CID 62773212
4-[2-(4-methylsulfanylphenoxy)ethoxy]aniline
CID 63648995

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2,2-dimethyl-3-(4-methylsulfanylphenoxy)propan-1-amine?
The IUPAC name of N-tert-butyl-2,2-dimethyl-3-(4-methylsulfanylphenoxy)propan-1-amine (CID 79628294) is N-tert-butyl-2,2-dimethyl-3-(4-methylsulfanylphenoxy)propan-1-amine.
What is the SMILES notation for N-tert-butyl-2,2-dimethyl-3-(4-methylsulfanylphenoxy)propan-1-amine?
The canonical SMILES for N-tert-butyl-2,2-dimethyl-3-(4-methylsulfanylphenoxy)propan-1-amine is CSc1ccc(OCC(C)(C)CNC(C)(C)C)cc1.
What is the InChIKey of N-tert-butyl-2,2-dimethyl-3-(4-methylsulfanylphenoxy)propan-1-amine?
The InChIKey is JFSYZBYEDGFJIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NOS/c1-15(2,3)17-11-16(4,5)12-18-13-7-9-14(19-6)10-8-13/h7-10,17H,11-12H2,1-6H3.
What are the key properties of N-tert-butyl-2,2-dimethyl-3-(4-methylsulfanylphenoxy)propan-1-amine?
N-tert-butyl-2,2-dimethyl-3-(4-methylsulfanylphenoxy)propan-1-amine has a molecular weight of 281.47 g/mol, XLogP of 4.20, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2,2-dimethyl-3-(4-methylsulfanylphenoxy)propan-1-amine is sourced from PubChem (CID 79628294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).