N-[1-[4-methoxy-3-(methoxymethyl)phenyl]ethyl]-3-methylsulfinylpropan-1-amine

C15H25NO3S — CID 115721031

IUPACN-[1-[4-methoxy-3-(methoxymethyl)phenyl]ethyl]-3-methylsulfinylpropan-1-amine
SMILESCOCc1cc(C(C)NCCCS(C)=O)ccc1OC
InChIInChI=1S/C15H25NO3S/c1-12(16-8-5-9-20(4)17)13-6-7-15(19-3)14(10-13)11-18-2/h6-7,10,12,16H,5,8-9,11H2,1-4H3
InChIKeyVEZZYXLYBHVFNQ-UHFFFAOYSA-N
MW299.44 g/mol
LogP2.26
Rot. Bonds9

About N-[1-[4-methoxy-3-(methoxymethyl)phenyl]ethyl]-3-methylsulfinylpropan-1-amine

N-[1-[4-methoxy-3-(methoxymethyl)phenyl]ethyl]-3-methylsulfinylpropan-1-amine (PubChem CID 115721031) has the molecular formula C15H25NO3S and a molecular weight of 299.44 g/mol. Its IUPAC name is N-[1-[4-methoxy-3-(methoxymethyl)phenyl]ethyl]-3-methylsulfinylpropan-1-amine.

Molecular Properties

Compound NameN-[1-[4-methoxy-3-(methoxymethyl)phenyl]ethyl]-3-methylsulfinylpropan-1-amine
PubChem CID115721031
Molecular FormulaC15H25NO3S
Molecular Weight299.44 g/mol
Exact Mass299.16
IUPAC NameN-[1-[4-methoxy-3-(methoxymethyl)phenyl]ethyl]-3-methylsulfinylpropan-1-amine
SMILESCOCc1cc(C(C)NCCCS(C)=O)ccc1OC
InChIInChI=1S/C15H25NO3S/c1-12(16-8-5-9-20(4)17)13-6-7-15(19-3)14(10-13)11-18-2/h6-7,10,12,16H,5,8-9,11H2,1-4H3
InChIKeyVEZZYXLYBHVFNQ-UHFFFAOYSA-N
XLogP2.26
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 ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[1-[4-methoxy-3-(methoxymethyl)phenyl]ethyl]-3-methylsulfonylpropan-1-amine
CID 61020425
5-[1-[4-methoxy-3-(methoxymethyl)phenyl]ethylamino]-2-methylpentan-1-ol
CID 103905531
3-ethoxy-N-[1-[4-methoxy-3-(methoxymethyl)phenyl]ethyl]propan-1-amine
CID 43514919
4-[1-[4-methoxy-3-(methoxymethyl)phenyl]ethylamino]butan-2-ol
CID 64910692
2-ethoxy-N-[1-[4-methoxy-3-(methoxymethyl)phenyl]ethyl]propan-1-amine
CID 115724331
2-[2-[1-[4-methoxy-3-(methoxymethyl)phenyl]ethylamino]ethoxy]acetamide
CID 106235133
N-[1-[3-(butylsulfinylmethyl)-4-methoxyphenyl]ethyl]propan-1-amine
CID 64656173
N-[1-[4-methoxy-3-(methoxymethyl)phenyl]ethyl]-2-methylsulfanylpropan-1-amine
CID 115895571
1-(4-fluoro-3-methoxyphenyl)-N-(2-methylsulfinylethyl)ethanamine
CID 115879329
2-methoxy-N-[1-[4-methoxy-3-(methoxymethyl)phenyl]ethyl]-2-methylpropan-1-amine
CID 115728707
N-[2-(furan-2-yl)ethyl]-1-[4-methoxy-3-(methoxymethyl)phenyl]ethanamine
CID 43515337
N-[1-[4-methoxy-3-(methoxymethyl)phenyl]ethyl]aniline
CID 43514886

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-methoxy-3-(methoxymethyl)phenyl]ethyl]-3-methylsulfinylpropan-1-amine?
The IUPAC name of N-[1-[4-methoxy-3-(methoxymethyl)phenyl]ethyl]-3-methylsulfinylpropan-1-amine (CID 115721031) is N-[1-[4-methoxy-3-(methoxymethyl)phenyl]ethyl]-3-methylsulfinylpropan-1-amine.
What is the SMILES notation for N-[1-[4-methoxy-3-(methoxymethyl)phenyl]ethyl]-3-methylsulfinylpropan-1-amine?
The canonical SMILES for N-[1-[4-methoxy-3-(methoxymethyl)phenyl]ethyl]-3-methylsulfinylpropan-1-amine is COCc1cc(C(C)NCCCS(C)=O)ccc1OC.
What is the InChIKey of N-[1-[4-methoxy-3-(methoxymethyl)phenyl]ethyl]-3-methylsulfinylpropan-1-amine?
The InChIKey is VEZZYXLYBHVFNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO3S/c1-12(16-8-5-9-20(4)17)13-6-7-15(19-3)14(10-13)11-18-2/h6-7,10,12,16H,5,8-9,11H2,1-4H3.
What are the key properties of N-[1-[4-methoxy-3-(methoxymethyl)phenyl]ethyl]-3-methylsulfinylpropan-1-amine?
N-[1-[4-methoxy-3-(methoxymethyl)phenyl]ethyl]-3-methylsulfinylpropan-1-amine has a molecular weight of 299.44 g/mol, XLogP of 2.26, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-methoxy-3-(methoxymethyl)phenyl]ethyl]-3-methylsulfinylpropan-1-amine is sourced from PubChem (CID 115721031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).