1-(3-chlorothiophen-2-yl)-2-ethyl-2-phenylbutan-1-amine

C16H20ClNS — CID 107359724

IUPAC1-(3-chlorothiophen-2-yl)-2-ethyl-2-phenylbutan-1-amine
SMILESCCC(CC)(c1ccccc1)C(N)c1sccc1Cl
InChIInChI=1S/C16H20ClNS/c1-3-16(4-2,12-8-6-5-7-9-12)15(18)14-13(17)10-11-19-14/h5-11,15H,3-4,18H2,1-2H3
InChIKeySHJGHJNURUZRNP-UHFFFAOYSA-N
MW293.86 g/mol
LogP5.16
Rot. Bonds5

About 1-(3-chlorothiophen-2-yl)-2-ethyl-2-phenylbutan-1-amine

1-(3-chlorothiophen-2-yl)-2-ethyl-2-phenylbutan-1-amine (PubChem CID 107359724) has the molecular formula C16H20ClNS and a molecular weight of 293.86 g/mol. Its IUPAC name is 1-(3-chlorothiophen-2-yl)-2-ethyl-2-phenylbutan-1-amine.

Molecular Properties

Compound Name1-(3-chlorothiophen-2-yl)-2-ethyl-2-phenylbutan-1-amine
PubChem CID107359724
Molecular FormulaC16H20ClNS
Molecular Weight293.86 g/mol
Exact Mass293.10
IUPAC Name1-(3-chlorothiophen-2-yl)-2-ethyl-2-phenylbutan-1-amine
SMILESCCC(CC)(c1ccccc1)C(N)c1sccc1Cl
InChIInChI=1S/C16H20ClNS/c1-3-16(4-2,12-8-6-5-7-9-12)15(18)14-13(17)10-11-19-14/h5-11,15H,3-4,18H2,1-2H3
InChIKeySHJGHJNURUZRNP-UHFFFAOYSA-N
XLogP5.16
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500293.86
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorothiophen-2-yl)-2-ethyl-2-phenylbutan-1-amine?
The IUPAC name of 1-(3-chlorothiophen-2-yl)-2-ethyl-2-phenylbutan-1-amine (CID 107359724) is 1-(3-chlorothiophen-2-yl)-2-ethyl-2-phenylbutan-1-amine.
What is the SMILES notation for 1-(3-chlorothiophen-2-yl)-2-ethyl-2-phenylbutan-1-amine?
The canonical SMILES for 1-(3-chlorothiophen-2-yl)-2-ethyl-2-phenylbutan-1-amine is CCC(CC)(c1ccccc1)C(N)c1sccc1Cl.
What is the InChIKey of 1-(3-chlorothiophen-2-yl)-2-ethyl-2-phenylbutan-1-amine?
The InChIKey is SHJGHJNURUZRNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClNS/c1-3-16(4-2,12-8-6-5-7-9-12)15(18)14-13(17)10-11-19-14/h5-11,15H,3-4,18H2,1-2H3.
What are the key properties of 1-(3-chlorothiophen-2-yl)-2-ethyl-2-phenylbutan-1-amine?
1-(3-chlorothiophen-2-yl)-2-ethyl-2-phenylbutan-1-amine has a molecular weight of 293.86 g/mol, XLogP of 5.16, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorothiophen-2-yl)-2-ethyl-2-phenylbutan-1-amine is sourced from PubChem (CID 107359724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).