4-tert-butyl-1-(2-methylthiophen-3-yl)cycloheptan-1-amine

C16H27NS — CID 102830522

IUPAC4-tert-butyl-1-(2-methylthiophen-3-yl)cycloheptan-1-amine
SMILESCc1sccc1C1(N)CCCC(C(C)(C)C)CC1
InChIInChI=1S/C16H27NS/c1-12-14(8-11-18-12)16(17)9-5-6-13(7-10-16)15(2,3)4/h8,11,13H,5-7,9-10,17H2,1-4H3
InChIKeyZORMTZIUKJQULH-UHFFFAOYSA-N
MW265.47 g/mol
LogP4.84
Rot. Bonds1

About 4-tert-butyl-1-(2-methylthiophen-3-yl)cycloheptan-1-amine

4-tert-butyl-1-(2-methylthiophen-3-yl)cycloheptan-1-amine (PubChem CID 102830522) has the molecular formula C16H27NS and a molecular weight of 265.47 g/mol. Its IUPAC name is 4-tert-butyl-1-(2-methylthiophen-3-yl)cycloheptan-1-amine.

Molecular Properties

Compound Name4-tert-butyl-1-(2-methylthiophen-3-yl)cycloheptan-1-amine
PubChem CID102830522
Molecular FormulaC16H27NS
Molecular Weight265.47 g/mol
Exact Mass265.19
IUPAC Name4-tert-butyl-1-(2-methylthiophen-3-yl)cycloheptan-1-amine
SMILESCc1sccc1C1(N)CCCC(C(C)(C)C)CC1
InChIInChI=1S/C16H27NS/c1-12-14(8-11-18-12)16(17)9-5-6-13(7-10-16)15(2,3)4/h8,11,13H,5-7,9-10,17H2,1-4H3
InChIKeyZORMTZIUKJQULH-UHFFFAOYSA-N
XLogP4.84
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.47
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-1-(2-methylthiophen-3-yl)cycloheptan-1-amine?
The IUPAC name of 4-tert-butyl-1-(2-methylthiophen-3-yl)cycloheptan-1-amine (CID 102830522) is 4-tert-butyl-1-(2-methylthiophen-3-yl)cycloheptan-1-amine.
What is the SMILES notation for 4-tert-butyl-1-(2-methylthiophen-3-yl)cycloheptan-1-amine?
The canonical SMILES for 4-tert-butyl-1-(2-methylthiophen-3-yl)cycloheptan-1-amine is Cc1sccc1C1(N)CCCC(C(C)(C)C)CC1.
What is the InChIKey of 4-tert-butyl-1-(2-methylthiophen-3-yl)cycloheptan-1-amine?
The InChIKey is ZORMTZIUKJQULH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NS/c1-12-14(8-11-18-12)16(17)9-5-6-13(7-10-16)15(2,3)4/h8,11,13H,5-7,9-10,17H2,1-4H3.
What are the key properties of 4-tert-butyl-1-(2-methylthiophen-3-yl)cycloheptan-1-amine?
4-tert-butyl-1-(2-methylthiophen-3-yl)cycloheptan-1-amine has a molecular weight of 265.47 g/mol, XLogP of 4.84, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-1-(2-methylthiophen-3-yl)cycloheptan-1-amine is sourced from PubChem (CID 102830522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).