1-(4-chloro-3,5-dimethylphenoxy)-1-(3-methylthiophen-2-yl)butan-2-amine

C17H22ClNOS — CID 63460480

IUPAC1-(4-chloro-3,5-dimethylphenoxy)-1-(3-methylthiophen-2-yl)butan-2-amine
SMILESCCC(N)C(Oc1cc(C)c(Cl)c(C)c1)c1sccc1C
InChIInChI=1S/C17H22ClNOS/c1-5-14(19)16(17-10(2)6-7-21-17)20-13-8-11(3)15(18)12(4)9-13/h6-9,14,16H,5,19H2,1-4H3
InChIKeyIZCLXLCAWOYXOU-UHFFFAOYSA-N
MW323.89 g/mol
LogP5.18
Rot. Bonds5

About 1-(4-chloro-3,5-dimethylphenoxy)-1-(3-methylthiophen-2-yl)butan-2-amine

1-(4-chloro-3,5-dimethylphenoxy)-1-(3-methylthiophen-2-yl)butan-2-amine (PubChem CID 63460480) has the molecular formula C17H22ClNOS and a molecular weight of 323.89 g/mol. Its IUPAC name is 1-(4-chloro-3,5-dimethylphenoxy)-1-(3-methylthiophen-2-yl)butan-2-amine.

Molecular Properties

Compound Name1-(4-chloro-3,5-dimethylphenoxy)-1-(3-methylthiophen-2-yl)butan-2-amine
PubChem CID63460480
Molecular FormulaC17H22ClNOS
Molecular Weight323.89 g/mol
Exact Mass323.11
IUPAC Name1-(4-chloro-3,5-dimethylphenoxy)-1-(3-methylthiophen-2-yl)butan-2-amine
SMILESCCC(N)C(Oc1cc(C)c(Cl)c(C)c1)c1sccc1C
InChIInChI=1S/C17H22ClNOS/c1-5-14(19)16(17-10(2)6-7-21-17)20-13-8-11(3)15(18)12(4)9-13/h6-9,14,16H,5,19H2,1-4H3
InChIKeyIZCLXLCAWOYXOU-UHFFFAOYSA-N
XLogP5.18
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.89
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-chloro-3-fluorophenoxy)-1-(3-methylthiophen-2-yl)butan-2-amine
CID 82716704
1-(2,5-dichlorophenoxy)-1-(3-methylthiophen-2-yl)butan-2-amine
CID 63457801
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
1-(cyclopentylmethoxy)-1-(3-methylthiophen-2-yl)butan-2-amine
CID 66322795
2-[2-[2-amino-1-(3-methylthiophen-2-yl)butoxy]phenyl]ethanol
CID 107712111
1-(4-chloro-3-methylphenoxy)-1-thiophen-2-ylbutan-2-amine
CID 55021117
1-(3-methoxy-3-methylbutoxy)-1-(3-methylthiophen-2-yl)butan-2-amine
CID 106664979
1-(3-methylthiophen-2-yl)-1-(oxolan-3-yloxy)butan-2-amine
CID 63557622
(1S)-2-methyl-1-(3-methylthiophen-2-yl)butan-1-amine;hydrochloride
CID 171222735
1-(4-bromo-3-methylphenoxy)-1-thiophen-2-ylbutan-2-amine
CID 83134104

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-3,5-dimethylphenoxy)-1-(3-methylthiophen-2-yl)butan-2-amine?
The IUPAC name of 1-(4-chloro-3,5-dimethylphenoxy)-1-(3-methylthiophen-2-yl)butan-2-amine (CID 63460480) is 1-(4-chloro-3,5-dimethylphenoxy)-1-(3-methylthiophen-2-yl)butan-2-amine.
What is the SMILES notation for 1-(4-chloro-3,5-dimethylphenoxy)-1-(3-methylthiophen-2-yl)butan-2-amine?
The canonical SMILES for 1-(4-chloro-3,5-dimethylphenoxy)-1-(3-methylthiophen-2-yl)butan-2-amine is CCC(N)C(Oc1cc(C)c(Cl)c(C)c1)c1sccc1C.
What is the InChIKey of 1-(4-chloro-3,5-dimethylphenoxy)-1-(3-methylthiophen-2-yl)butan-2-amine?
The InChIKey is IZCLXLCAWOYXOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClNOS/c1-5-14(19)16(17-10(2)6-7-21-17)20-13-8-11(3)15(18)12(4)9-13/h6-9,14,16H,5,19H2,1-4H3.
What are the key properties of 1-(4-chloro-3,5-dimethylphenoxy)-1-(3-methylthiophen-2-yl)butan-2-amine?
1-(4-chloro-3,5-dimethylphenoxy)-1-(3-methylthiophen-2-yl)butan-2-amine has a molecular weight of 323.89 g/mol, XLogP of 5.18, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-3,5-dimethylphenoxy)-1-(3-methylthiophen-2-yl)butan-2-amine is sourced from PubChem (CID 63460480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).