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

C15H25NO4S — CID 61020425

IUPACN-[1-[4-methoxy-3-(methoxymethyl)phenyl]ethyl]-3-methylsulfonylpropan-1-amine
SMILESCOCc1cc(C(C)NCCCS(C)(=O)=O)ccc1OC
InChIInChI=1S/C15H25NO4S/c1-12(16-8-5-9-21(4,17)18)13-6-7-15(20-3)14(10-13)11-19-2/h6-7,10,12,16H,5,8-9,11H2,1-4H3
InChIKeyYIARXTSGBKTCCB-UHFFFAOYSA-N
MW315.44 g/mol
LogP1.93
Rot. Bonds9

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

N-[1-[4-methoxy-3-(methoxymethyl)phenyl]ethyl]-3-methylsulfonylpropan-1-amine (PubChem CID 61020425) has the molecular formula C15H25NO4S and a molecular weight of 315.44 g/mol. Its IUPAC name is N-[1-[4-methoxy-3-(methoxymethyl)phenyl]ethyl]-3-methylsulfonylpropan-1-amine.

Molecular Properties

Compound NameN-[1-[4-methoxy-3-(methoxymethyl)phenyl]ethyl]-3-methylsulfonylpropan-1-amine
PubChem CID61020425
Molecular FormulaC15H25NO4S
Molecular Weight315.44 g/mol
Exact Mass315.15
IUPAC NameN-[1-[4-methoxy-3-(methoxymethyl)phenyl]ethyl]-3-methylsulfonylpropan-1-amine
SMILESCOCc1cc(C(C)NCCCS(C)(=O)=O)ccc1OC
InChIInChI=1S/C15H25NO4S/c1-12(16-8-5-9-21(4,17)18)13-6-7-15(20-3)14(10-13)11-19-2/h6-7,10,12,16H,5,8-9,11H2,1-4H3
InChIKeyYIARXTSGBKTCCB-UHFFFAOYSA-N
XLogP1.93
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.44
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-methylsulfinylpropan-1-amine
CID 115721031
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-[2-[1-[4-methoxy-3-(methoxymethyl)phenyl]ethylamino]ethoxy]acetamide
CID 106235133
N-ethyl-1-[4-methoxy-3-(methylsulfonylmethyl)phenyl]ethanamine
CID 55112329
3-[[1-[4-methoxy-3-(methoxymethyl)phenyl]ethylamino]methyl]pentan-3-ol
CID 65107832
N-[1-[4-methoxy-3-(methoxymethyl)phenyl]ethyl]-2-methylsulfanylpropan-1-amine
CID 115895571
1-(4-fluoro-3-methoxyphenyl)-N-(2-methylsulfonylethyl)ethanamine
CID 82994028
2-methoxy-N-[1-[4-methoxy-3-(methoxymethyl)phenyl]ethyl]-2-methylpropan-1-amine
CID 115728707
N-ethyl-1-[3-methoxy-4-(3-methylsulfonylpropoxy)phenyl]ethanamine
CID 63190643
N-[2-(furan-2-yl)ethyl]-1-[4-methoxy-3-(methoxymethyl)phenyl]ethanamine
CID 43515337

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-methoxy-3-(methoxymethyl)phenyl]ethyl]-3-methylsulfonylpropan-1-amine?
The IUPAC name of N-[1-[4-methoxy-3-(methoxymethyl)phenyl]ethyl]-3-methylsulfonylpropan-1-amine (CID 61020425) is N-[1-[4-methoxy-3-(methoxymethyl)phenyl]ethyl]-3-methylsulfonylpropan-1-amine.
What is the SMILES notation for N-[1-[4-methoxy-3-(methoxymethyl)phenyl]ethyl]-3-methylsulfonylpropan-1-amine?
The canonical SMILES for N-[1-[4-methoxy-3-(methoxymethyl)phenyl]ethyl]-3-methylsulfonylpropan-1-amine is COCc1cc(C(C)NCCCS(C)(=O)=O)ccc1OC.
What is the InChIKey of N-[1-[4-methoxy-3-(methoxymethyl)phenyl]ethyl]-3-methylsulfonylpropan-1-amine?
The InChIKey is YIARXTSGBKTCCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO4S/c1-12(16-8-5-9-21(4,17)18)13-6-7-15(20-3)14(10-13)11-19-2/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-methylsulfonylpropan-1-amine?
N-[1-[4-methoxy-3-(methoxymethyl)phenyl]ethyl]-3-methylsulfonylpropan-1-amine has a molecular weight of 315.44 g/mol, XLogP of 1.93, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-methoxy-3-(methoxymethyl)phenyl]ethyl]-3-methylsulfonylpropan-1-amine is sourced from PubChem (CID 61020425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).