N-[[4-tert-butyl-2-(5-chlorothiophen-2-yl)cyclohexyl]methyl]ethanamine

C17H28ClNS — CID 81031211

IUPACN-[[4-tert-butyl-2-(5-chlorothiophen-2-yl)cyclohexyl]methyl]ethanamine
SMILESCCNCC1CCC(C(C)(C)C)CC1c1ccc(Cl)s1
InChIInChI=1S/C17H28ClNS/c1-5-19-11-12-6-7-13(17(2,3)4)10-14(12)15-8-9-16(18)20-15/h8-9,12-14,19H,5-7,10-11H2,1-4H3
InChIKeyOJEXUDKSDSTDOQ-UHFFFAOYSA-N
MW313.94 g/mol
LogP5.56
Rot. Bonds4

About N-[[4-tert-butyl-2-(5-chlorothiophen-2-yl)cyclohexyl]methyl]ethanamine

N-[[4-tert-butyl-2-(5-chlorothiophen-2-yl)cyclohexyl]methyl]ethanamine (PubChem CID 81031211) has the molecular formula C17H28ClNS and a molecular weight of 313.94 g/mol. Its IUPAC name is N-[[4-tert-butyl-2-(5-chlorothiophen-2-yl)cyclohexyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[4-tert-butyl-2-(5-chlorothiophen-2-yl)cyclohexyl]methyl]ethanamine
PubChem CID81031211
Molecular FormulaC17H28ClNS
Molecular Weight313.94 g/mol
Exact Mass313.16
IUPAC NameN-[[4-tert-butyl-2-(5-chlorothiophen-2-yl)cyclohexyl]methyl]ethanamine
SMILESCCNCC1CCC(C(C)(C)C)CC1c1ccc(Cl)s1
InChIInChI=1S/C17H28ClNS/c1-5-19-11-12-6-7-13(17(2,3)4)10-14(12)15-8-9-16(18)20-15/h8-9,12-14,19H,5-7,10-11H2,1-4H3
InChIKeyOJEXUDKSDSTDOQ-UHFFFAOYSA-N
XLogP5.56
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.94
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[[4-tert-butyl-2-(5-chlorothiophen-2-yl)cyclohexyl]methyl]ethanamine?
The IUPAC name of N-[[4-tert-butyl-2-(5-chlorothiophen-2-yl)cyclohexyl]methyl]ethanamine (CID 81031211) is N-[[4-tert-butyl-2-(5-chlorothiophen-2-yl)cyclohexyl]methyl]ethanamine.
What is the SMILES notation for N-[[4-tert-butyl-2-(5-chlorothiophen-2-yl)cyclohexyl]methyl]ethanamine?
The canonical SMILES for N-[[4-tert-butyl-2-(5-chlorothiophen-2-yl)cyclohexyl]methyl]ethanamine is CCNCC1CCC(C(C)(C)C)CC1c1ccc(Cl)s1.
What is the InChIKey of N-[[4-tert-butyl-2-(5-chlorothiophen-2-yl)cyclohexyl]methyl]ethanamine?
The InChIKey is OJEXUDKSDSTDOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28ClNS/c1-5-19-11-12-6-7-13(17(2,3)4)10-14(12)15-8-9-16(18)20-15/h8-9,12-14,19H,5-7,10-11H2,1-4H3.
What are the key properties of N-[[4-tert-butyl-2-(5-chlorothiophen-2-yl)cyclohexyl]methyl]ethanamine?
N-[[4-tert-butyl-2-(5-chlorothiophen-2-yl)cyclohexyl]methyl]ethanamine has a molecular weight of 313.94 g/mol, XLogP of 5.56, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-tert-butyl-2-(5-chlorothiophen-2-yl)cyclohexyl]methyl]ethanamine is sourced from PubChem (CID 81031211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).