N-[[3-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]phenyl]methyl]ethanamine

C15H25NOS — CID 112591913

IUPACN-[[3-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]phenyl]methyl]ethanamine
SMILESCCNCc1cccc(SCCOC(C)(C)C)c1
InChIInChI=1S/C15H25NOS/c1-5-16-12-13-7-6-8-14(11-13)18-10-9-17-15(2,3)4/h6-8,11,16H,5,9-10,12H2,1-4H3
InChIKeyCYKZYNVKJDVWOU-UHFFFAOYSA-N
MW267.44 g/mol
LogP3.70
Rot. Bonds7

About N-[[3-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]phenyl]methyl]ethanamine

N-[[3-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]phenyl]methyl]ethanamine (PubChem CID 112591913) has the molecular formula C15H25NOS and a molecular weight of 267.44 g/mol. Its IUPAC name is N-[[3-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]phenyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[3-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]phenyl]methyl]ethanamine
PubChem CID112591913
Molecular FormulaC15H25NOS
Molecular Weight267.44 g/mol
Exact Mass267.17
IUPAC NameN-[[3-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]phenyl]methyl]ethanamine
SMILESCCNCc1cccc(SCCOC(C)(C)C)c1
InChIInChI=1S/C15H25NOS/c1-5-16-12-13-7-6-8-14(11-13)18-10-9-17-15(2,3)4/h6-8,11,16H,5,9-10,12H2,1-4H3
InChIKeyCYKZYNVKJDVWOU-UHFFFAOYSA-N
XLogP3.70
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.44
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-N-[[3-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]phenyl]methyl]propan-1-amine
CID 115943535
N-[(3-propylsulfanylphenyl)methyl]ethanamine
CID 66347645
N-[(3-pentylsulfanylphenyl)methyl]ethanamine
CID 66348037
4-[3-(ethylaminomethyl)phenyl]sulfanyl-2,2-dimethylbutanenitrile
CID 66347460
2-[3-(ethylaminomethyl)phenyl]sulfanyl-N,N-dimethylethanamine
CID 66349608
5-[3-(ethylaminomethyl)phenyl]sulfanylpentan-1-ol
CID 66348613
N-[(3-pent-3-ynylsulfanylphenyl)methyl]ethanamine
CID 104811494
2-methyl-N-[[3-[2-(trifluoromethoxy)ethylsulfanyl]phenyl]methyl]propan-1-amine
CID 66348139
N-methyl-1-[3-[2-(trifluoromethoxy)ethylsulfanyl]phenyl]methanamine
CID 66348029
N-[[3-[(3,5-dimethylphenyl)methylsulfanyl]phenyl]methyl]ethanamine
CID 66348810
2-[3-(ethylaminomethyl)phenyl]sulfanylacetonitrile
CID 66347852
4-[3-(ethylaminomethyl)phenyl]sulfanyl-N-methylbutanamide
CID 66349601

Frequently Asked Questions

What is the IUPAC name of N-[[3-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]phenyl]methyl]ethanamine?
The IUPAC name of N-[[3-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]phenyl]methyl]ethanamine (CID 112591913) is N-[[3-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]phenyl]methyl]ethanamine.
What is the SMILES notation for N-[[3-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]phenyl]methyl]ethanamine?
The canonical SMILES for N-[[3-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]phenyl]methyl]ethanamine is CCNCc1cccc(SCCOC(C)(C)C)c1.
What is the InChIKey of N-[[3-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]phenyl]methyl]ethanamine?
The InChIKey is CYKZYNVKJDVWOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NOS/c1-5-16-12-13-7-6-8-14(11-13)18-10-9-17-15(2,3)4/h6-8,11,16H,5,9-10,12H2,1-4H3.
What are the key properties of N-[[3-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]phenyl]methyl]ethanamine?
N-[[3-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]phenyl]methyl]ethanamine has a molecular weight of 267.44 g/mol, XLogP of 3.70, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]phenyl]methyl]ethanamine is sourced from PubChem (CID 112591913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).