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

C17H29NO2S — CID 64652983

IUPACN-[1-[3-(tert-butylsulfinylmethyl)-4-methoxyphenyl]ethyl]propan-1-amine
SMILESCCCNC(C)c1ccc(OC)c(CS(=O)C(C)(C)C)c1
InChIInChI=1S/C17H29NO2S/c1-7-10-18-13(2)14-8-9-16(20-6)15(11-14)12-21(19)17(3,4)5/h8-9,11,13,18H,7,10,12H2,1-6H3
InChIKeySMOPQVQESYWMAJ-UHFFFAOYSA-N
MW311.49 g/mol
LogP3.80
Rot. Bonds7

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

N-[1-[3-(tert-butylsulfinylmethyl)-4-methoxyphenyl]ethyl]propan-1-amine (PubChem CID 64652983) has the molecular formula C17H29NO2S and a molecular weight of 311.49 g/mol. Its IUPAC name is N-[1-[3-(tert-butylsulfinylmethyl)-4-methoxyphenyl]ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[1-[3-(tert-butylsulfinylmethyl)-4-methoxyphenyl]ethyl]propan-1-amine
PubChem CID64652983
Molecular FormulaC17H29NO2S
Molecular Weight311.49 g/mol
Exact Mass311.19
IUPAC NameN-[1-[3-(tert-butylsulfinylmethyl)-4-methoxyphenyl]ethyl]propan-1-amine
SMILESCCCNC(C)c1ccc(OC)c(CS(=O)C(C)(C)C)c1
InChIInChI=1S/C17H29NO2S/c1-7-10-18-13(2)14-8-9-16(20-6)15(11-14)12-21(19)17(3,4)5/h8-9,11,13,18H,7,10,12H2,1-6H3
InChIKeySMOPQVQESYWMAJ-UHFFFAOYSA-N
XLogP3.80
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
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-(butylsulfinylmethyl)-4-methoxyphenyl]ethyl]propan-1-amine
CID 64656173
1-[3-(tert-butylsulfinylmethyl)-4-methoxyphenyl]ethanamine
CID 64653784
N-ethyl-1-[4-methoxy-3-(2-methylpropylsulfinylmethyl)phenyl]ethanamine
CID 64652652
2-[[2-methoxy-5-[1-(propylamino)ethyl]phenyl]methylsulfanyl]ethanol
CID 64612522
1-[3-(ethylsulfinylmethyl)-4-methoxyphenyl]-N-methylethanamine
CID 64651086
3-[[2-methoxy-5-[1-(propylamino)ethyl]phenyl]methylsulfanyl]propan-1-ol
CID 66127935
N-[1-(4-butoxy-3-methoxyphenyl)ethyl]propan-1-amine
CID 43279483
N-[1-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]propan-1-amine
CID 43279496
N-[1-[4-methoxy-3-(methoxymethyl)phenyl]ethyl]-3-methylsulfinylpropan-1-amine
CID 115721031
N-ethyl-1-[4-methoxy-3-(methylsulfonylmethyl)phenyl]ethanamine
CID 55112329
3-ethoxy-N-[1-[4-methoxy-3-(methoxymethyl)phenyl]ethyl]propan-1-amine
CID 43514919
1-[2-methoxy-4-[1-(propylamino)ethyl]phenoxy]butan-2-ol
CID 60883043

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(tert-butylsulfinylmethyl)-4-methoxyphenyl]ethyl]propan-1-amine?
The IUPAC name of N-[1-[3-(tert-butylsulfinylmethyl)-4-methoxyphenyl]ethyl]propan-1-amine (CID 64652983) is N-[1-[3-(tert-butylsulfinylmethyl)-4-methoxyphenyl]ethyl]propan-1-amine.
What is the SMILES notation for N-[1-[3-(tert-butylsulfinylmethyl)-4-methoxyphenyl]ethyl]propan-1-amine?
The canonical SMILES for N-[1-[3-(tert-butylsulfinylmethyl)-4-methoxyphenyl]ethyl]propan-1-amine is CCCNC(C)c1ccc(OC)c(CS(=O)C(C)(C)C)c1.
What is the InChIKey of N-[1-[3-(tert-butylsulfinylmethyl)-4-methoxyphenyl]ethyl]propan-1-amine?
The InChIKey is SMOPQVQESYWMAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NO2S/c1-7-10-18-13(2)14-8-9-16(20-6)15(11-14)12-21(19)17(3,4)5/h8-9,11,13,18H,7,10,12H2,1-6H3.
What are the key properties of N-[1-[3-(tert-butylsulfinylmethyl)-4-methoxyphenyl]ethyl]propan-1-amine?
N-[1-[3-(tert-butylsulfinylmethyl)-4-methoxyphenyl]ethyl]propan-1-amine has a molecular weight of 311.49 g/mol, XLogP of 3.80, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-(tert-butylsulfinylmethyl)-4-methoxyphenyl]ethyl]propan-1-amine is sourced from PubChem (CID 64652983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).