2-[2-[2-amino-1-(3-methylthiophen-2-yl)butoxy]phenyl]ethanol

C17H23NO2S — CID 107712111

IUPAC2-[2-[2-amino-1-(3-methylthiophen-2-yl)butoxy]phenyl]ethanol
SMILESCCC(N)C(Oc1ccccc1CCO)c1sccc1C
InChIInChI=1S/C17H23NO2S/c1-3-14(18)16(17-12(2)9-11-21-17)20-15-7-5-4-6-13(15)8-10-19/h4-7,9,11,14,16,19H,3,8,10,18H2,1-2H3
InChIKeyHIJLVBCDSQSCTL-UHFFFAOYSA-N
MW305.44 g/mol
LogP3.45
Rot. Bonds7

About 2-[2-[2-amino-1-(3-methylthiophen-2-yl)butoxy]phenyl]ethanol

2-[2-[2-amino-1-(3-methylthiophen-2-yl)butoxy]phenyl]ethanol (PubChem CID 107712111) has the molecular formula C17H23NO2S and a molecular weight of 305.44 g/mol. Its IUPAC name is 2-[2-[2-amino-1-(3-methylthiophen-2-yl)butoxy]phenyl]ethanol.

Molecular Properties

Compound Name2-[2-[2-amino-1-(3-methylthiophen-2-yl)butoxy]phenyl]ethanol
PubChem CID107712111
Molecular FormulaC17H23NO2S
Molecular Weight305.44 g/mol
Exact Mass305.14
IUPAC Name2-[2-[2-amino-1-(3-methylthiophen-2-yl)butoxy]phenyl]ethanol
SMILESCCC(N)C(Oc1ccccc1CCO)c1sccc1C
InChIInChI=1S/C17H23NO2S/c1-3-14(18)16(17-12(2)9-11-21-17)20-15-7-5-4-6-13(15)8-10-19/h4-7,9,11,14,16,19H,3,8,10,18H2,1-2H3
InChIKeyHIJLVBCDSQSCTL-UHFFFAOYSA-N
XLogP3.45
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.44
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-chloro-3,5-dimethylphenoxy)-1-(3-methylthiophen-2-yl)butan-2-amine
CID 63460480
1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1-(3-methylthiophen-2-yl)butan-2-amine
CID 102721766
1-(3-methylthiophen-2-yl)-1-(2-propoxyethoxy)butan-2-amine
CID 55232648
1-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-1-(3-methylthiophen-2-yl)butan-2-amine
CID 112587258
2-[2-[2-amino-1-(2-bromophenyl)propoxy]phenyl]ethanol
CID 107712113
1-(4-chloro-3-fluorophenoxy)-1-(3-methylthiophen-2-yl)butan-2-amine
CID 82716704
1-(3-methoxy-3-methylbutoxy)-1-(3-methylthiophen-2-yl)butan-2-amine
CID 106664979
ethanol;2-(2-methylphenyl)ethanol
CID 69408748
ethyl 2-[2-(2-hydroxyethyl)phenoxy]pentanoate
CID 107711619
ethyl 2-fluoro-2-[2-(2-hydroxyethyl)phenoxy]acetate
CID 107711553
1-(cyclopentylmethoxy)-1-(3-methylthiophen-2-yl)butan-2-amine
CID 66322795
2-amino-1-(3-methylthiophen-2-yl)butane-1,4-diol
CID 83929127

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-amino-1-(3-methylthiophen-2-yl)butoxy]phenyl]ethanol?
The IUPAC name of 2-[2-[2-amino-1-(3-methylthiophen-2-yl)butoxy]phenyl]ethanol (CID 107712111) is 2-[2-[2-amino-1-(3-methylthiophen-2-yl)butoxy]phenyl]ethanol.
What is the SMILES notation for 2-[2-[2-amino-1-(3-methylthiophen-2-yl)butoxy]phenyl]ethanol?
The canonical SMILES for 2-[2-[2-amino-1-(3-methylthiophen-2-yl)butoxy]phenyl]ethanol is CCC(N)C(Oc1ccccc1CCO)c1sccc1C.
What is the InChIKey of 2-[2-[2-amino-1-(3-methylthiophen-2-yl)butoxy]phenyl]ethanol?
The InChIKey is HIJLVBCDSQSCTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO2S/c1-3-14(18)16(17-12(2)9-11-21-17)20-15-7-5-4-6-13(15)8-10-19/h4-7,9,11,14,16,19H,3,8,10,18H2,1-2H3.
What are the key properties of 2-[2-[2-amino-1-(3-methylthiophen-2-yl)butoxy]phenyl]ethanol?
2-[2-[2-amino-1-(3-methylthiophen-2-yl)butoxy]phenyl]ethanol has a molecular weight of 305.44 g/mol, XLogP of 3.45, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-amino-1-(3-methylthiophen-2-yl)butoxy]phenyl]ethanol is sourced from PubChem (CID 107712111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).