N-[(3-ethoxy-4-methoxyphenyl)methyl]-4-methylsulfinylbutan-2-amine

C15H25NO3S — CID 115697731

IUPACN-[(3-ethoxy-4-methoxyphenyl)methyl]-4-methylsulfinylbutan-2-amine
SMILESCCOc1cc(CNC(C)CCS(C)=O)ccc1OC
InChIInChI=1S/C15H25NO3S/c1-5-19-15-10-13(6-7-14(15)18-3)11-16-12(2)8-9-20(4)17/h6-7,10,12,16H,5,8-9,11H2,1-4H3
InChIKeyWCNRFCBYDBTBCK-UHFFFAOYSA-N
MW299.44 g/mol
LogP2.34
Rot. Bonds9

About N-[(3-ethoxy-4-methoxyphenyl)methyl]-4-methylsulfinylbutan-2-amine

N-[(3-ethoxy-4-methoxyphenyl)methyl]-4-methylsulfinylbutan-2-amine (PubChem CID 115697731) has the molecular formula C15H25NO3S and a molecular weight of 299.44 g/mol. Its IUPAC name is N-[(3-ethoxy-4-methoxyphenyl)methyl]-4-methylsulfinylbutan-2-amine.

Molecular Properties

Compound NameN-[(3-ethoxy-4-methoxyphenyl)methyl]-4-methylsulfinylbutan-2-amine
PubChem CID115697731
Molecular FormulaC15H25NO3S
Molecular Weight299.44 g/mol
Exact Mass299.16
IUPAC NameN-[(3-ethoxy-4-methoxyphenyl)methyl]-4-methylsulfinylbutan-2-amine
SMILESCCOc1cc(CNC(C)CCS(C)=O)ccc1OC
InChIInChI=1S/C15H25NO3S/c1-5-19-15-10-13(6-7-14(15)18-3)11-16-12(2)8-9-20(4)17/h6-7,10,12,16H,5,8-9,11H2,1-4H3
InChIKeyWCNRFCBYDBTBCK-UHFFFAOYSA-N
XLogP2.34
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.44
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3-ethoxy-4-methoxyphenyl)methyl]-4,4,4-trifluorobutan-2-amine
CID 103783679
1-cyclopropyl-N-[(3-ethoxy-4-methoxyphenyl)methyl]propan-2-amine
CID 63988275
4-[3-[(4-ethoxy-3-methoxyphenyl)methylamino]butyl]phenol
CID 119122211
N-[(3,4-dimethoxyphenyl)methyl]butan-2-amine
CID 4717032
N-[(3-ethoxy-4-methoxyphenyl)methyl]-3-methylbutan-1-amine
CID 17206743
N-[(3,4-dimethoxyphenyl)methyl]octan-2-amine
CID 43085029
N-[(3-ethoxy-4-methoxyphenyl)methyl]pentan-3-amine;oxalic acid
CID 17365870
2-[(3-ethoxy-4-methoxyphenyl)methylamino]butanoic acid
CID 82364722
N-[(3-ethoxy-4-methoxyphenyl)methyl]-2-methylpropan-1-amine
CID 4717598
1-(3,4-dimethoxyphenyl)-N-(2-methylsulfinylethyl)propan-2-amine
CID 115720737
methyl 4-[(4-methylsulfinylbutan-2-ylamino)methyl]benzoate
CID 115908205
N-[(3-ethoxy-4-methoxyphenyl)methyl]ethanamine
CID 4717500

Frequently Asked Questions

What is the IUPAC name of N-[(3-ethoxy-4-methoxyphenyl)methyl]-4-methylsulfinylbutan-2-amine?
The IUPAC name of N-[(3-ethoxy-4-methoxyphenyl)methyl]-4-methylsulfinylbutan-2-amine (CID 115697731) is N-[(3-ethoxy-4-methoxyphenyl)methyl]-4-methylsulfinylbutan-2-amine.
What is the SMILES notation for N-[(3-ethoxy-4-methoxyphenyl)methyl]-4-methylsulfinylbutan-2-amine?
The canonical SMILES for N-[(3-ethoxy-4-methoxyphenyl)methyl]-4-methylsulfinylbutan-2-amine is CCOc1cc(CNC(C)CCS(C)=O)ccc1OC.
What is the InChIKey of N-[(3-ethoxy-4-methoxyphenyl)methyl]-4-methylsulfinylbutan-2-amine?
The InChIKey is WCNRFCBYDBTBCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO3S/c1-5-19-15-10-13(6-7-14(15)18-3)11-16-12(2)8-9-20(4)17/h6-7,10,12,16H,5,8-9,11H2,1-4H3.
What are the key properties of N-[(3-ethoxy-4-methoxyphenyl)methyl]-4-methylsulfinylbutan-2-amine?
N-[(3-ethoxy-4-methoxyphenyl)methyl]-4-methylsulfinylbutan-2-amine has a molecular weight of 299.44 g/mol, XLogP of 2.34, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-ethoxy-4-methoxyphenyl)methyl]-4-methylsulfinylbutan-2-amine is sourced from PubChem (CID 115697731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).