2-[(3-bromothiophen-2-yl)methyl]-4-tert-butyl-N-methylcyclohexan-1-amine

C16H26BrNS — CID 55188433

IUPAC2-[(3-bromothiophen-2-yl)methyl]-4-tert-butyl-N-methylcyclohexan-1-amine
SMILESCNC1CCC(C(C)(C)C)CC1Cc1sccc1Br
InChIInChI=1S/C16H26BrNS/c1-16(2,3)12-5-6-14(18-4)11(9-12)10-15-13(17)7-8-19-15/h7-8,11-12,14,18H,5-6,9-10H2,1-4H3
InChIKeyOHACPJRWQGRKIW-UHFFFAOYSA-N
MW344.36 g/mol
LogP5.10
Rot. Bonds3

About 2-[(3-bromothiophen-2-yl)methyl]-4-tert-butyl-N-methylcyclohexan-1-amine

2-[(3-bromothiophen-2-yl)methyl]-4-tert-butyl-N-methylcyclohexan-1-amine (PubChem CID 55188433) has the molecular formula C16H26BrNS and a molecular weight of 344.36 g/mol. Its IUPAC name is 2-[(3-bromothiophen-2-yl)methyl]-4-tert-butyl-N-methylcyclohexan-1-amine.

Molecular Properties

Compound Name2-[(3-bromothiophen-2-yl)methyl]-4-tert-butyl-N-methylcyclohexan-1-amine
PubChem CID55188433
Molecular FormulaC16H26BrNS
Molecular Weight344.36 g/mol
Exact Mass343.10
IUPAC Name2-[(3-bromothiophen-2-yl)methyl]-4-tert-butyl-N-methylcyclohexan-1-amine
SMILESCNC1CCC(C(C)(C)C)CC1Cc1sccc1Br
InChIInChI=1S/C16H26BrNS/c1-16(2,3)12-5-6-14(18-4)11(9-12)10-15-13(17)7-8-19-15/h7-8,11-12,14,18H,5-6,9-10H2,1-4H3
InChIKeyOHACPJRWQGRKIW-UHFFFAOYSA-N
XLogP5.10
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.36
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromothiophen-2-yl)methyl]-4-tert-butyl-N-methylcyclohexan-1-amine?
The IUPAC name of 2-[(3-bromothiophen-2-yl)methyl]-4-tert-butyl-N-methylcyclohexan-1-amine (CID 55188433) is 2-[(3-bromothiophen-2-yl)methyl]-4-tert-butyl-N-methylcyclohexan-1-amine.
What is the SMILES notation for 2-[(3-bromothiophen-2-yl)methyl]-4-tert-butyl-N-methylcyclohexan-1-amine?
The canonical SMILES for 2-[(3-bromothiophen-2-yl)methyl]-4-tert-butyl-N-methylcyclohexan-1-amine is CNC1CCC(C(C)(C)C)CC1Cc1sccc1Br.
What is the InChIKey of 2-[(3-bromothiophen-2-yl)methyl]-4-tert-butyl-N-methylcyclohexan-1-amine?
The InChIKey is OHACPJRWQGRKIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26BrNS/c1-16(2,3)12-5-6-14(18-4)11(9-12)10-15-13(17)7-8-19-15/h7-8,11-12,14,18H,5-6,9-10H2,1-4H3.
What are the key properties of 2-[(3-bromothiophen-2-yl)methyl]-4-tert-butyl-N-methylcyclohexan-1-amine?
2-[(3-bromothiophen-2-yl)methyl]-4-tert-butyl-N-methylcyclohexan-1-amine has a molecular weight of 344.36 g/mol, XLogP of 5.10, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromothiophen-2-yl)methyl]-4-tert-butyl-N-methylcyclohexan-1-amine is sourced from PubChem (CID 55188433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).