N-[1-(3-methoxyphenyl)-2-(2-methylbutylsulfinyl)ethyl]propan-1-amine

C17H29NO2S — CID 107759934

IUPACN-[1-(3-methoxyphenyl)-2-(2-methylbutylsulfinyl)ethyl]propan-1-amine
SMILESCCCNC(CS(=O)CC(C)CC)c1cccc(OC)c1
InChIInChI=1S/C17H29NO2S/c1-5-10-18-17(13-21(19)12-14(3)6-2)15-8-7-9-16(11-15)20-4/h7-9,11,14,17-18H,5-6,10,12-13H2,1-4H3
InChIKeyJXNDKNVEHXMYAW-UHFFFAOYSA-N
MW311.49 g/mol
LogP3.53
Rot. Bonds10

About N-[1-(3-methoxyphenyl)-2-(2-methylbutylsulfinyl)ethyl]propan-1-amine

N-[1-(3-methoxyphenyl)-2-(2-methylbutylsulfinyl)ethyl]propan-1-amine (PubChem CID 107759934) has the molecular formula C17H29NO2S and a molecular weight of 311.49 g/mol. Its IUPAC name is N-[1-(3-methoxyphenyl)-2-(2-methylbutylsulfinyl)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[1-(3-methoxyphenyl)-2-(2-methylbutylsulfinyl)ethyl]propan-1-amine
PubChem CID107759934
Molecular FormulaC17H29NO2S
Molecular Weight311.49 g/mol
Exact Mass311.19
IUPAC NameN-[1-(3-methoxyphenyl)-2-(2-methylbutylsulfinyl)ethyl]propan-1-amine
SMILESCCCNC(CS(=O)CC(C)CC)c1cccc(OC)c1
InChIInChI=1S/C17H29NO2S/c1-5-10-18-17(13-21(19)12-14(3)6-2)15-8-7-9-16(11-15)20-4/h7-9,11,14,17-18H,5-6,10,12-13H2,1-4H3
InChIKeyJXNDKNVEHXMYAW-UHFFFAOYSA-N
XLogP3.53
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 ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-tert-butylsulfinyl-1-(3-methoxyphenyl)ethyl]propan-1-amine
CID 64653384
1-(3-methoxyphenyl)-N-propylbutan-1-amine
CID 60797906
N-[1-(4-methoxyphenyl)-2-(2-methylpropylsulfinyl)ethyl]propan-1-amine
CID 64651022
N-[1-(4-methoxyphenyl)-2-propylsulfinylethyl]propan-1-amine
CID 64652367
N-[1-(3-methoxyphenyl)-2-phenylethyl]propan-1-amine
CID 60799452
3-ethyl-1-(3-methoxyphenyl)-N-propylheptan-1-amine
CID 63414016
N-[2-(furan-2-yl)-1-(3-methoxyphenyl)ethyl]propan-1-amine
CID 83174801
N-[2-(5-bromothiophen-2-yl)-1-(3-methoxyphenyl)ethyl]propan-1-amine
CID 62605864
2-methoxy-1-(3-methoxyphenyl)-3-methyl-N-propylbutan-1-amine
CID 116720561
N-[2-ethylsulfinyl-1-[3-(trifluoromethyl)phenyl]ethyl]propan-1-amine
CID 64652133
N-[1-(2,4-dimethoxyphenyl)-2-propan-2-ylsulfinylethyl]propan-1-amine
CID 64656011
N,N-dimethyl-3-[3-methyl-1-(propylamino)pentyl]aniline
CID 105138285

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-methoxyphenyl)-2-(2-methylbutylsulfinyl)ethyl]propan-1-amine?
The IUPAC name of N-[1-(3-methoxyphenyl)-2-(2-methylbutylsulfinyl)ethyl]propan-1-amine (CID 107759934) is N-[1-(3-methoxyphenyl)-2-(2-methylbutylsulfinyl)ethyl]propan-1-amine.
What is the SMILES notation for N-[1-(3-methoxyphenyl)-2-(2-methylbutylsulfinyl)ethyl]propan-1-amine?
The canonical SMILES for N-[1-(3-methoxyphenyl)-2-(2-methylbutylsulfinyl)ethyl]propan-1-amine is CCCNC(CS(=O)CC(C)CC)c1cccc(OC)c1.
What is the InChIKey of N-[1-(3-methoxyphenyl)-2-(2-methylbutylsulfinyl)ethyl]propan-1-amine?
The InChIKey is JXNDKNVEHXMYAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NO2S/c1-5-10-18-17(13-21(19)12-14(3)6-2)15-8-7-9-16(11-15)20-4/h7-9,11,14,17-18H,5-6,10,12-13H2,1-4H3.
What are the key properties of N-[1-(3-methoxyphenyl)-2-(2-methylbutylsulfinyl)ethyl]propan-1-amine?
N-[1-(3-methoxyphenyl)-2-(2-methylbutylsulfinyl)ethyl]propan-1-amine has a molecular weight of 311.49 g/mol, XLogP of 3.53, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-methoxyphenyl)-2-(2-methylbutylsulfinyl)ethyl]propan-1-amine is sourced from PubChem (CID 107759934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).