N-[2-(2,6-dimethoxyphenyl)sulfanylethyl]-2-(2-phenylmethoxyphenoxy)ethanamine

C25H29NO4S — CID 52947579

IUPACN-[2-(2,6-dimethoxyphenyl)sulfanylethyl]-2-(2-phenylmethoxyphenoxy)ethanamine
SMILESCOc1cccc(OC)c1SCCNCCOc1ccccc1OCc1ccccc1
InChIInChI=1S/C25H29NO4S/c1-27-23-13-8-14-24(28-2)25(23)31-18-16-26-15-17-29-21-11-6-7-12-22(21)30-19-20-9-4-3-5-10-20/h3-14,26H,15-19H2,1-2H3
InChIKeyIHLSYSUPBGFXLU-UHFFFAOYSA-N
MW439.58 g/mol
LogP5.04
Rot. Bonds13

About N-[2-(2,6-dimethoxyphenyl)sulfanylethyl]-2-(2-phenylmethoxyphenoxy)ethanamine

N-[2-(2,6-dimethoxyphenyl)sulfanylethyl]-2-(2-phenylmethoxyphenoxy)ethanamine (PubChem CID 52947579) has the molecular formula C25H29NO4S and a molecular weight of 439.58 g/mol. Its IUPAC name is N-[2-(2,6-dimethoxyphenyl)sulfanylethyl]-2-(2-phenylmethoxyphenoxy)ethanamine.

Molecular Properties

Compound NameN-[2-(2,6-dimethoxyphenyl)sulfanylethyl]-2-(2-phenylmethoxyphenoxy)ethanamine
PubChem CID52947579
Molecular FormulaC25H29NO4S
Molecular Weight439.58 g/mol
Exact Mass439.18
IUPAC NameN-[2-(2,6-dimethoxyphenyl)sulfanylethyl]-2-(2-phenylmethoxyphenoxy)ethanamine
SMILESCOc1cccc(OC)c1SCCNCCOc1ccccc1OCc1ccccc1
InChIInChI=1S/C25H29NO4S/c1-27-23-13-8-14-24(28-2)25(23)31-18-16-26-15-17-29-21-11-6-7-12-22(21)30-19-20-9-4-3-5-10-20/h3-14,26H,15-19H2,1-2H3
InChIKeyIHLSYSUPBGFXLU-UHFFFAOYSA-N
XLogP5.04
TPSA48.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.58
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Benoxathian hydrochloride
CID 10386130
N-(2-(2,6-Dimethoxyphenoxy)ethyl)-2,3-dihydro-1,4-benzoxathiin-2-methanamine
CID 2325
Lopac-B-016
CID 6603726
N-[2-(2,6-dimethoxyphenoxy)ethyl]-2-(2-phenylmethoxyphenoxy)ethanamine
CID 10364994
2-(2-benzylphenoxy)-N-[2-(2,6-dimethoxyphenoxy)ethyl]ethanamine
CID 11133288
N-[2-(2,6-dimethoxyphenoxy)ethyl]-2-[2-[(3-methoxyphenyl)methoxy]phenoxy]ethanamine
CID 11532563
N-[2-(2,6-dimethoxyphenoxy)ethyl]-2-[2-[(2-methylphenyl)methoxy]phenoxy]ethanamine
CID 11539392
N-[2-(2,6-dimethoxyphenoxy)ethyl]-2-[2-[(4-methylphenyl)methoxy]phenoxy]ethanamine
CID 11604548
N-[2-(2,6-dimethoxyphenoxy)ethyl]-2-[2-[(3-methylphenyl)methoxy]phenoxy]ethanamine
CID 11633517
N-[2-(2,6-dimethoxyphenoxy)ethyl]-2-[2-[(4-methoxyphenyl)methoxy]phenoxy]ethanamine
CID 11669646
2-(2,6-dimethoxyphenoxy)-N-[(4-phenyl-3,4-dihydro-2H-thiochromen-2-yl)methyl]ethanamine
CID 44289248
[(S)-1-(2,3-Dihydro-benzo[1,4]oxathiin-2-yl)methyl]-[2-(2,6-dimethoxy-phenoxy)-ethyl]-amine
CID 44390739

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,6-dimethoxyphenyl)sulfanylethyl]-2-(2-phenylmethoxyphenoxy)ethanamine?
The IUPAC name of N-[2-(2,6-dimethoxyphenyl)sulfanylethyl]-2-(2-phenylmethoxyphenoxy)ethanamine (CID 52947579) is N-[2-(2,6-dimethoxyphenyl)sulfanylethyl]-2-(2-phenylmethoxyphenoxy)ethanamine.
What is the SMILES notation for N-[2-(2,6-dimethoxyphenyl)sulfanylethyl]-2-(2-phenylmethoxyphenoxy)ethanamine?
The canonical SMILES for N-[2-(2,6-dimethoxyphenyl)sulfanylethyl]-2-(2-phenylmethoxyphenoxy)ethanamine is COc1cccc(OC)c1SCCNCCOc1ccccc1OCc1ccccc1.
What is the InChIKey of N-[2-(2,6-dimethoxyphenyl)sulfanylethyl]-2-(2-phenylmethoxyphenoxy)ethanamine?
The InChIKey is IHLSYSUPBGFXLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29NO4S/c1-27-23-13-8-14-24(28-2)25(23)31-18-16-26-15-17-29-21-11-6-7-12-22(21)30-19-20-9-4-3-5-10-20/h3-14,26H,15-19H2,1-2H3.
What are the key properties of N-[2-(2,6-dimethoxyphenyl)sulfanylethyl]-2-(2-phenylmethoxyphenoxy)ethanamine?
N-[2-(2,6-dimethoxyphenyl)sulfanylethyl]-2-(2-phenylmethoxyphenoxy)ethanamine has a molecular weight of 439.58 g/mol, XLogP of 5.04, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,6-dimethoxyphenyl)sulfanylethyl]-2-(2-phenylmethoxyphenoxy)ethanamine is sourced from PubChem (CID 52947579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).