2-ethyl-2-methylsulfanyl-N-[1-(4-phenylmethoxyphenyl)ethyl]butan-1-amine

C22H31NOS — CID 114115524

IUPAC2-ethyl-2-methylsulfanyl-N-[1-(4-phenylmethoxyphenyl)ethyl]butan-1-amine
SMILESCCC(CC)(CNC(C)c1ccc(OCc2ccccc2)cc1)SC
InChIInChI=1S/C22H31NOS/c1-5-22(6-2,25-4)17-23-18(3)20-12-14-21(15-13-20)24-16-19-10-8-7-9-11-19/h7-15,18,23H,5-6,16-17H2,1-4H3
InChIKeyNSDDUZCSQZNYHT-UHFFFAOYSA-N
MW357.56 g/mol
LogP5.84
Rot. Bonds10

About 2-ethyl-2-methylsulfanyl-N-[1-(4-phenylmethoxyphenyl)ethyl]butan-1-amine

2-ethyl-2-methylsulfanyl-N-[1-(4-phenylmethoxyphenyl)ethyl]butan-1-amine (PubChem CID 114115524) has the molecular formula C22H31NOS and a molecular weight of 357.56 g/mol. Its IUPAC name is 2-ethyl-2-methylsulfanyl-N-[1-(4-phenylmethoxyphenyl)ethyl]butan-1-amine.

Molecular Properties

Compound Name2-ethyl-2-methylsulfanyl-N-[1-(4-phenylmethoxyphenyl)ethyl]butan-1-amine
PubChem CID114115524
Molecular FormulaC22H31NOS
Molecular Weight357.56 g/mol
Exact Mass357.21
IUPAC Name2-ethyl-2-methylsulfanyl-N-[1-(4-phenylmethoxyphenyl)ethyl]butan-1-amine
SMILESCCC(CC)(CNC(C)c1ccc(OCc2ccccc2)cc1)SC
InChIInChI=1S/C22H31NOS/c1-5-22(6-2,25-4)17-23-18(3)20-12-14-21(15-13-20)24-16-19-10-8-7-9-11-19/h7-15,18,23H,5-6,16-17H2,1-4H3
InChIKeyNSDDUZCSQZNYHT-UHFFFAOYSA-N
XLogP5.84
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.56
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1S)-1-phenyl-N-[(4-phenylmethoxyphenyl)methyl]ethanamine
CID 7145250
1-(4-methylphenyl)-N-[(4-phenylmethoxyphenyl)methyl]ethanamine
CID 22483118
(1S)-1-(4-methylphenyl)-N-[(4-phenylmethoxyphenyl)methyl]ethanamine
CID 113263052
N-methoxy-1-(4-phenylmethoxyphenyl)ethanamine
CID 82707269
1-(4-phenylmethoxyphenyl)ethanethiol
CID 43124131
(1R)-N-[[4-[(4-methylphenyl)methoxy]phenyl]methyl]-1-phenylethanamine
CID 29186393
1-(4,4-dimethylpentan-2-yl)-4-phenylmethoxybenzene
CID 23566423
N-[1-[4-[(4-methylphenyl)methoxy]phenyl]ethyl]propan-1-amine
CID 43279374
N-ethyl-1-[4-[(3-methoxyphenyl)methoxy]phenyl]ethanamine
CID 43284865
1-(4-phenylmethoxyphenyl)propan-1-amine
CID 16795854
1-(3-bromopentan-2-yl)-4-phenylmethoxybenzene
CID 79308109
2,2,2-trichloro-N-methyl-1-(4-phenylmethoxyphenyl)ethanamine
CID 70538423

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-methylsulfanyl-N-[1-(4-phenylmethoxyphenyl)ethyl]butan-1-amine?
The IUPAC name of 2-ethyl-2-methylsulfanyl-N-[1-(4-phenylmethoxyphenyl)ethyl]butan-1-amine (CID 114115524) is 2-ethyl-2-methylsulfanyl-N-[1-(4-phenylmethoxyphenyl)ethyl]butan-1-amine.
What is the SMILES notation for 2-ethyl-2-methylsulfanyl-N-[1-(4-phenylmethoxyphenyl)ethyl]butan-1-amine?
The canonical SMILES for 2-ethyl-2-methylsulfanyl-N-[1-(4-phenylmethoxyphenyl)ethyl]butan-1-amine is CCC(CC)(CNC(C)c1ccc(OCc2ccccc2)cc1)SC.
What is the InChIKey of 2-ethyl-2-methylsulfanyl-N-[1-(4-phenylmethoxyphenyl)ethyl]butan-1-amine?
The InChIKey is NSDDUZCSQZNYHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31NOS/c1-5-22(6-2,25-4)17-23-18(3)20-12-14-21(15-13-20)24-16-19-10-8-7-9-11-19/h7-15,18,23H,5-6,16-17H2,1-4H3.
What are the key properties of 2-ethyl-2-methylsulfanyl-N-[1-(4-phenylmethoxyphenyl)ethyl]butan-1-amine?
2-ethyl-2-methylsulfanyl-N-[1-(4-phenylmethoxyphenyl)ethyl]butan-1-amine has a molecular weight of 357.56 g/mol, XLogP of 5.84, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-methylsulfanyl-N-[1-(4-phenylmethoxyphenyl)ethyl]butan-1-amine is sourced from PubChem (CID 114115524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).