1-(5-chlorothiophen-2-yl)-1-(3,4-dimethylcyclohexyl)oxybutan-2-amine

C16H26ClNOS — CID 64745900

IUPAC1-(5-chlorothiophen-2-yl)-1-(3,4-dimethylcyclohexyl)oxybutan-2-amine
SMILESCCC(N)C(OC1CCC(C)C(C)C1)c1ccc(Cl)s1
InChIInChI=1S/C16H26ClNOS/c1-4-13(18)16(14-7-8-15(17)20-14)19-12-6-5-10(2)11(3)9-12/h7-8,10-13,16H,4-6,9,18H2,1-3H3
InChIKeyLXIDFFUBBDOXRC-UHFFFAOYSA-N
MW315.91 g/mol
LogP5.02
Rot. Bonds5

About 1-(5-chlorothiophen-2-yl)-1-(3,4-dimethylcyclohexyl)oxybutan-2-amine

1-(5-chlorothiophen-2-yl)-1-(3,4-dimethylcyclohexyl)oxybutan-2-amine (PubChem CID 64745900) has the molecular formula C16H26ClNOS and a molecular weight of 315.91 g/mol. Its IUPAC name is 1-(5-chlorothiophen-2-yl)-1-(3,4-dimethylcyclohexyl)oxybutan-2-amine.

Molecular Properties

Compound Name1-(5-chlorothiophen-2-yl)-1-(3,4-dimethylcyclohexyl)oxybutan-2-amine
PubChem CID64745900
Molecular FormulaC16H26ClNOS
Molecular Weight315.91 g/mol
Exact Mass315.14
IUPAC Name1-(5-chlorothiophen-2-yl)-1-(3,4-dimethylcyclohexyl)oxybutan-2-amine
SMILESCCC(N)C(OC1CCC(C)C(C)C1)c1ccc(Cl)s1
InChIInChI=1S/C16H26ClNOS/c1-4-13(18)16(14-7-8-15(17)20-14)19-12-6-5-10(2)11(3)9-12/h7-8,10-13,16H,4-6,9,18H2,1-3H3
InChIKeyLXIDFFUBBDOXRC-UHFFFAOYSA-N
XLogP5.02
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500315.91
LogP ≤ 55.02
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)-1-(3,4-dimethylcyclohexyl)oxybutan-2-amine?
The IUPAC name of 1-(5-chlorothiophen-2-yl)-1-(3,4-dimethylcyclohexyl)oxybutan-2-amine (CID 64745900) is 1-(5-chlorothiophen-2-yl)-1-(3,4-dimethylcyclohexyl)oxybutan-2-amine.
What is the SMILES notation for 1-(5-chlorothiophen-2-yl)-1-(3,4-dimethylcyclohexyl)oxybutan-2-amine?
The canonical SMILES for 1-(5-chlorothiophen-2-yl)-1-(3,4-dimethylcyclohexyl)oxybutan-2-amine is CCC(N)C(OC1CCC(C)C(C)C1)c1ccc(Cl)s1.
What is the InChIKey of 1-(5-chlorothiophen-2-yl)-1-(3,4-dimethylcyclohexyl)oxybutan-2-amine?
The InChIKey is LXIDFFUBBDOXRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26ClNOS/c1-4-13(18)16(14-7-8-15(17)20-14)19-12-6-5-10(2)11(3)9-12/h7-8,10-13,16H,4-6,9,18H2,1-3H3.
What are the key properties of 1-(5-chlorothiophen-2-yl)-1-(3,4-dimethylcyclohexyl)oxybutan-2-amine?
1-(5-chlorothiophen-2-yl)-1-(3,4-dimethylcyclohexyl)oxybutan-2-amine has a molecular weight of 315.91 g/mol, XLogP of 5.02, 5 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)-1-(3,4-dimethylcyclohexyl)oxybutan-2-amine is sourced from PubChem (CID 64745900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).