N-[[3-(ethylsulfinylmethyl)-4-methoxyphenyl]methyl]propan-2-amine

C14H23NO2S — CID 64652536

IUPACN-[[3-(ethylsulfinylmethyl)-4-methoxyphenyl]methyl]propan-2-amine
SMILESCCS(=O)Cc1cc(CNC(C)C)ccc1OC
InChIInChI=1S/C14H23NO2S/c1-5-18(16)10-13-8-12(9-15-11(2)3)6-7-14(13)17-4/h6-8,11,15H,5,9-10H2,1-4H3
InChIKeyHTVGOVDGPUMNEJ-UHFFFAOYSA-N
MW269.41 g/mol
LogP2.46
Rot. Bonds7

About N-[[3-(ethylsulfinylmethyl)-4-methoxyphenyl]methyl]propan-2-amine

N-[[3-(ethylsulfinylmethyl)-4-methoxyphenyl]methyl]propan-2-amine (PubChem CID 64652536) has the molecular formula C14H23NO2S and a molecular weight of 269.41 g/mol. Its IUPAC name is N-[[3-(ethylsulfinylmethyl)-4-methoxyphenyl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[3-(ethylsulfinylmethyl)-4-methoxyphenyl]methyl]propan-2-amine
PubChem CID64652536
Molecular FormulaC14H23NO2S
Molecular Weight269.41 g/mol
Exact Mass269.14
IUPAC NameN-[[3-(ethylsulfinylmethyl)-4-methoxyphenyl]methyl]propan-2-amine
SMILESCCS(=O)Cc1cc(CNC(C)C)ccc1OC
InChIInChI=1S/C14H23NO2S/c1-5-18(16)10-13-8-12(9-15-11(2)3)6-7-14(13)17-4/h6-8,11,15H,5,9-10H2,1-4H3
InChIKeyHTVGOVDGPUMNEJ-UHFFFAOYSA-N
XLogP2.46
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.41
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anisol_B(2)', 'substructure': 'N/A'}

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Related Compounds

N-[[4-methoxy-3-(thiophen-2-ylsulfinylmethyl)phenyl]methyl]propan-2-amine
CID 64651348
N-[[3-(ethylsulfanylmethyl)-4-methoxyphenyl]methyl]propan-2-amine
CID 64612982
N-[[3-[[ethyl(propan-2-yl)amino]methyl]-4-methoxyphenyl]methyl]propan-2-amine
CID 62018907
1-[3-(ethylsulfinylmethyl)-4-methoxyphenyl]-N-methylethanamine
CID 64651086
N-[[2-methoxy-5-[(propan-2-ylamino)methyl]phenyl]methyl]-N,2-dimethylbutan-2-amine
CID 63982927
N-[[3-(butan-2-ylsulfinylmethyl)-4-methoxyphenyl]methyl]ethanamine
CID 64652313
N-[[3-(butylsulfanylmethyl)-4-methoxyphenyl]methyl]propan-2-amine
CID 64612117
N-[[2-methoxy-5-[(propan-2-ylamino)methyl]phenyl]methyl]-N-methylcyclopropanamine
CID 62018353
1-[3-(benzylsulfinylmethyl)-4-methoxyphenyl]-N-methylmethanamine
CID 64660300
N-[[3-(butylsulfinylmethyl)-4-methoxyphenyl]methyl]-2-methylpropan-2-amine
CID 64651678
N-[[4-methoxy-3-(2-methylsulfonylethylsulfanylmethyl)phenyl]methyl]propan-2-amine
CID 64609414
1-[(5-ethyl-2-methoxyphenyl)methyl]-3-propan-2-ylurea
CID 110775027

Frequently Asked Questions

What is the IUPAC name of N-[[3-(ethylsulfinylmethyl)-4-methoxyphenyl]methyl]propan-2-amine?
The IUPAC name of N-[[3-(ethylsulfinylmethyl)-4-methoxyphenyl]methyl]propan-2-amine (CID 64652536) is N-[[3-(ethylsulfinylmethyl)-4-methoxyphenyl]methyl]propan-2-amine.
What is the SMILES notation for N-[[3-(ethylsulfinylmethyl)-4-methoxyphenyl]methyl]propan-2-amine?
The canonical SMILES for N-[[3-(ethylsulfinylmethyl)-4-methoxyphenyl]methyl]propan-2-amine is CCS(=O)Cc1cc(CNC(C)C)ccc1OC.
What is the InChIKey of N-[[3-(ethylsulfinylmethyl)-4-methoxyphenyl]methyl]propan-2-amine?
The InChIKey is HTVGOVDGPUMNEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO2S/c1-5-18(16)10-13-8-12(9-15-11(2)3)6-7-14(13)17-4/h6-8,11,15H,5,9-10H2,1-4H3.
What are the key properties of N-[[3-(ethylsulfinylmethyl)-4-methoxyphenyl]methyl]propan-2-amine?
N-[[3-(ethylsulfinylmethyl)-4-methoxyphenyl]methyl]propan-2-amine has a molecular weight of 269.41 g/mol, XLogP of 2.46, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(ethylsulfinylmethyl)-4-methoxyphenyl]methyl]propan-2-amine is sourced from PubChem (CID 64652536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).