N-[1-[3-(butylsulfinylmethyl)-4-methoxyphenyl]ethyl]propan-1-amine

C17H29NO2S — CID 64656173

IUPACN-[1-[3-(butylsulfinylmethyl)-4-methoxyphenyl]ethyl]propan-1-amine
SMILESCCCCS(=O)Cc1cc(C(C)NCCC)ccc1OC
InChIInChI=1S/C17H29NO2S/c1-5-7-11-21(19)13-16-12-15(8-9-17(16)20-4)14(3)18-10-6-2/h8-9,12,14,18H,5-7,10-11,13H2,1-4H3
InChIKeyGXPWCVKJEQEEDR-UHFFFAOYSA-N
MW311.49 g/mol
LogP3.80
Rot. Bonds10

About N-[1-[3-(butylsulfinylmethyl)-4-methoxyphenyl]ethyl]propan-1-amine

N-[1-[3-(butylsulfinylmethyl)-4-methoxyphenyl]ethyl]propan-1-amine (PubChem CID 64656173) has the molecular formula C17H29NO2S and a molecular weight of 311.49 g/mol. Its IUPAC name is N-[1-[3-(butylsulfinylmethyl)-4-methoxyphenyl]ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[1-[3-(butylsulfinylmethyl)-4-methoxyphenyl]ethyl]propan-1-amine
PubChem CID64656173
Molecular FormulaC17H29NO2S
Molecular Weight311.49 g/mol
Exact Mass311.19
IUPAC NameN-[1-[3-(butylsulfinylmethyl)-4-methoxyphenyl]ethyl]propan-1-amine
SMILESCCCCS(=O)Cc1cc(C(C)NCCC)ccc1OC
InChIInChI=1S/C17H29NO2S/c1-5-7-11-21(19)13-16-12-15(8-9-17(16)20-4)14(3)18-10-6-2/h8-9,12,14,18H,5-7,10-11,13H2,1-4H3
InChIKeyGXPWCVKJEQEEDR-UHFFFAOYSA-N
XLogP3.80
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.49
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-[3-(tert-butylsulfinylmethyl)-4-methoxyphenyl]ethyl]propan-1-amine
CID 64652983
1-[3-(butylsulfinylmethyl)-4-ethoxyphenyl]-N-ethylethanamine
CID 64653695
N-ethyl-1-[4-methoxy-3-(2-methylpropylsulfinylmethyl)phenyl]ethanamine
CID 64652652
1-[3-(ethylsulfinylmethyl)-4-methoxyphenyl]-N-methylethanamine
CID 64651086
N-[1-(4-butoxy-3-methoxyphenyl)ethyl]propan-1-amine
CID 43279483
N-[[3-(butylsulfinylmethyl)-4-methoxyphenyl]methyl]-2-methylpropan-2-amine
CID 64651678
N-[1-[4-methoxy-3-(methoxymethyl)phenyl]ethyl]-3-methylsulfinylpropan-1-amine
CID 115721031
1-[3-(butylsulfinylmethyl)-4-ethoxyphenyl]ethanamine
CID 64656167
3-[[2-methoxy-5-[1-(propylamino)ethyl]phenyl]methylsulfanyl]propan-1-ol
CID 66127935
2-[[2-methoxy-5-[1-(propylamino)ethyl]phenyl]methylsulfanyl]ethanol
CID 64612522
N-ethyl-1-[4-methoxy-3-(pentylsulfanylmethyl)phenyl]ethanamine
CID 107763041
3-ethoxy-N-[1-[4-methoxy-3-(methoxymethyl)phenyl]ethyl]propan-1-amine
CID 43514919

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(butylsulfinylmethyl)-4-methoxyphenyl]ethyl]propan-1-amine?
The IUPAC name of N-[1-[3-(butylsulfinylmethyl)-4-methoxyphenyl]ethyl]propan-1-amine (CID 64656173) is N-[1-[3-(butylsulfinylmethyl)-4-methoxyphenyl]ethyl]propan-1-amine.
What is the SMILES notation for N-[1-[3-(butylsulfinylmethyl)-4-methoxyphenyl]ethyl]propan-1-amine?
The canonical SMILES for N-[1-[3-(butylsulfinylmethyl)-4-methoxyphenyl]ethyl]propan-1-amine is CCCCS(=O)Cc1cc(C(C)NCCC)ccc1OC.
What is the InChIKey of N-[1-[3-(butylsulfinylmethyl)-4-methoxyphenyl]ethyl]propan-1-amine?
The InChIKey is GXPWCVKJEQEEDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NO2S/c1-5-7-11-21(19)13-16-12-15(8-9-17(16)20-4)14(3)18-10-6-2/h8-9,12,14,18H,5-7,10-11,13H2,1-4H3.
What are the key properties of N-[1-[3-(butylsulfinylmethyl)-4-methoxyphenyl]ethyl]propan-1-amine?
N-[1-[3-(butylsulfinylmethyl)-4-methoxyphenyl]ethyl]propan-1-amine has a molecular weight of 311.49 g/mol, XLogP of 3.80, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-(butylsulfinylmethyl)-4-methoxyphenyl]ethyl]propan-1-amine is sourced from PubChem (CID 64656173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).