1-(5-bromothiophen-3-yl)-N-methyl-N-(4-methylcyclohexyl)ethane-1,2-diamine

C14H23BrN2S — CID 112739698

IUPAC1-(5-bromothiophen-3-yl)-N-methyl-N-(4-methylcyclohexyl)ethane-1,2-diamine
SMILESCC1CCC(N(C)C(CN)c2csc(Br)c2)CC1
InChIInChI=1S/C14H23BrN2S/c1-10-3-5-12(6-4-10)17(2)13(8-16)11-7-14(15)18-9-11/h7,9-10,12-13H,3-6,8,16H2,1-2H3
InChIKeyVPIHHVLAZBOESK-UHFFFAOYSA-N
MW331.32 g/mol
LogP4.02
Rot. Bonds4

About 1-(5-bromothiophen-3-yl)-N-methyl-N-(4-methylcyclohexyl)ethane-1,2-diamine

1-(5-bromothiophen-3-yl)-N-methyl-N-(4-methylcyclohexyl)ethane-1,2-diamine (PubChem CID 112739698) has the molecular formula C14H23BrN2S and a molecular weight of 331.32 g/mol. Its IUPAC name is 1-(5-bromothiophen-3-yl)-N-methyl-N-(4-methylcyclohexyl)ethane-1,2-diamine.

Molecular Properties

Compound Name1-(5-bromothiophen-3-yl)-N-methyl-N-(4-methylcyclohexyl)ethane-1,2-diamine
PubChem CID112739698
Molecular FormulaC14H23BrN2S
Molecular Weight331.32 g/mol
Exact Mass330.08
IUPAC Name1-(5-bromothiophen-3-yl)-N-methyl-N-(4-methylcyclohexyl)ethane-1,2-diamine
SMILESCC1CCC(N(C)C(CN)c2csc(Br)c2)CC1
InChIInChI=1S/C14H23BrN2S/c1-10-3-5-12(6-4-10)17(2)13(8-16)11-7-14(15)18-9-11/h7,9-10,12-13H,3-6,8,16H2,1-2H3
InChIKeyVPIHHVLAZBOESK-UHFFFAOYSA-N
XLogP4.02
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.32
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromothiophen-3-yl)-N-methyl-N-(4-methylcyclohexyl)ethane-1,2-diamine?
The IUPAC name of 1-(5-bromothiophen-3-yl)-N-methyl-N-(4-methylcyclohexyl)ethane-1,2-diamine (CID 112739698) is 1-(5-bromothiophen-3-yl)-N-methyl-N-(4-methylcyclohexyl)ethane-1,2-diamine.
What is the SMILES notation for 1-(5-bromothiophen-3-yl)-N-methyl-N-(4-methylcyclohexyl)ethane-1,2-diamine?
The canonical SMILES for 1-(5-bromothiophen-3-yl)-N-methyl-N-(4-methylcyclohexyl)ethane-1,2-diamine is CC1CCC(N(C)C(CN)c2csc(Br)c2)CC1.
What is the InChIKey of 1-(5-bromothiophen-3-yl)-N-methyl-N-(4-methylcyclohexyl)ethane-1,2-diamine?
The InChIKey is VPIHHVLAZBOESK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23BrN2S/c1-10-3-5-12(6-4-10)17(2)13(8-16)11-7-14(15)18-9-11/h7,9-10,12-13H,3-6,8,16H2,1-2H3.
What are the key properties of 1-(5-bromothiophen-3-yl)-N-methyl-N-(4-methylcyclohexyl)ethane-1,2-diamine?
1-(5-bromothiophen-3-yl)-N-methyl-N-(4-methylcyclohexyl)ethane-1,2-diamine has a molecular weight of 331.32 g/mol, XLogP of 4.02, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromothiophen-3-yl)-N-methyl-N-(4-methylcyclohexyl)ethane-1,2-diamine is sourced from PubChem (CID 112739698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).