1-(5-chlorothiophen-2-yl)-3-methoxy-3-methyl-N-propylbutan-2-amine

C13H22ClNOS — CID 79198051

IUPAC1-(5-chlorothiophen-2-yl)-3-methoxy-3-methyl-N-propylbutan-2-amine
SMILESCCCNC(Cc1ccc(Cl)s1)C(C)(C)OC
InChIInChI=1S/C13H22ClNOS/c1-5-8-15-11(13(2,3)16-4)9-10-6-7-12(14)17-10/h6-7,11,15H,5,8-9H2,1-4H3
InChIKeyBEQQMOOHAHHNKG-UHFFFAOYSA-N
MW275.84 g/mol
LogP3.74
Rot. Bonds7

About 1-(5-chlorothiophen-2-yl)-3-methoxy-3-methyl-N-propylbutan-2-amine

1-(5-chlorothiophen-2-yl)-3-methoxy-3-methyl-N-propylbutan-2-amine (PubChem CID 79198051) has the molecular formula C13H22ClNOS and a molecular weight of 275.84 g/mol. Its IUPAC name is 1-(5-chlorothiophen-2-yl)-3-methoxy-3-methyl-N-propylbutan-2-amine.

Molecular Properties

Compound Name1-(5-chlorothiophen-2-yl)-3-methoxy-3-methyl-N-propylbutan-2-amine
PubChem CID79198051
Molecular FormulaC13H22ClNOS
Molecular Weight275.84 g/mol
Exact Mass275.11
IUPAC Name1-(5-chlorothiophen-2-yl)-3-methoxy-3-methyl-N-propylbutan-2-amine
SMILESCCCNC(Cc1ccc(Cl)s1)C(C)(C)OC
InChIInChI=1S/C13H22ClNOS/c1-5-8-15-11(13(2,3)16-4)9-10-6-7-12(14)17-10/h6-7,11,15H,5,8-9H2,1-4H3
InChIKeyBEQQMOOHAHHNKG-UHFFFAOYSA-N
XLogP3.74
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.84
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chlorothiophen-2-yl)-3-methoxy-3-methyl-N-propylbutan-2-amine?
The IUPAC name of 1-(5-chlorothiophen-2-yl)-3-methoxy-3-methyl-N-propylbutan-2-amine (CID 79198051) is 1-(5-chlorothiophen-2-yl)-3-methoxy-3-methyl-N-propylbutan-2-amine.
What is the SMILES notation for 1-(5-chlorothiophen-2-yl)-3-methoxy-3-methyl-N-propylbutan-2-amine?
The canonical SMILES for 1-(5-chlorothiophen-2-yl)-3-methoxy-3-methyl-N-propylbutan-2-amine is CCCNC(Cc1ccc(Cl)s1)C(C)(C)OC.
What is the InChIKey of 1-(5-chlorothiophen-2-yl)-3-methoxy-3-methyl-N-propylbutan-2-amine?
The InChIKey is BEQQMOOHAHHNKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22ClNOS/c1-5-8-15-11(13(2,3)16-4)9-10-6-7-12(14)17-10/h6-7,11,15H,5,8-9H2,1-4H3.
What are the key properties of 1-(5-chlorothiophen-2-yl)-3-methoxy-3-methyl-N-propylbutan-2-amine?
1-(5-chlorothiophen-2-yl)-3-methoxy-3-methyl-N-propylbutan-2-amine has a molecular weight of 275.84 g/mol, XLogP of 3.74, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chlorothiophen-2-yl)-3-methoxy-3-methyl-N-propylbutan-2-amine is sourced from PubChem (CID 79198051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).