1-(4-bromothiophen-3-yl)-2,3-dimethylcyclohexan-1-amine

C12H18BrNS — CID 79596154

IUPAC1-(4-bromothiophen-3-yl)-2,3-dimethylcyclohexan-1-amine
SMILESCC1CCCC(N)(c2cscc2Br)C1C
InChIInChI=1S/C12H18BrNS/c1-8-4-3-5-12(14,9(8)2)10-6-15-7-11(10)13/h6-9H,3-5,14H2,1-2H3
InChIKeyPRDNETNBNLWIMF-UHFFFAOYSA-N
MW288.25 g/mol
LogP4.12
Rot. Bonds1

About 1-(4-bromothiophen-3-yl)-2,3-dimethylcyclohexan-1-amine

1-(4-bromothiophen-3-yl)-2,3-dimethylcyclohexan-1-amine (PubChem CID 79596154) has the molecular formula C12H18BrNS and a molecular weight of 288.25 g/mol. Its IUPAC name is 1-(4-bromothiophen-3-yl)-2,3-dimethylcyclohexan-1-amine.

Molecular Properties

Compound Name1-(4-bromothiophen-3-yl)-2,3-dimethylcyclohexan-1-amine
PubChem CID79596154
Molecular FormulaC12H18BrNS
Molecular Weight288.25 g/mol
Exact Mass287.03
IUPAC Name1-(4-bromothiophen-3-yl)-2,3-dimethylcyclohexan-1-amine
SMILESCC1CCCC(N)(c2cscc2Br)C1C
InChIInChI=1S/C12H18BrNS/c1-8-4-3-5-12(14,9(8)2)10-6-15-7-11(10)13/h6-9H,3-5,14H2,1-2H3
InChIKeyPRDNETNBNLWIMF-UHFFFAOYSA-N
XLogP4.12
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.25
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromothiophen-3-yl)-2,3-dimethylcyclohexan-1-amine?
The IUPAC name of 1-(4-bromothiophen-3-yl)-2,3-dimethylcyclohexan-1-amine (CID 79596154) is 1-(4-bromothiophen-3-yl)-2,3-dimethylcyclohexan-1-amine.
What is the SMILES notation for 1-(4-bromothiophen-3-yl)-2,3-dimethylcyclohexan-1-amine?
The canonical SMILES for 1-(4-bromothiophen-3-yl)-2,3-dimethylcyclohexan-1-amine is CC1CCCC(N)(c2cscc2Br)C1C.
What is the InChIKey of 1-(4-bromothiophen-3-yl)-2,3-dimethylcyclohexan-1-amine?
The InChIKey is PRDNETNBNLWIMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrNS/c1-8-4-3-5-12(14,9(8)2)10-6-15-7-11(10)13/h6-9H,3-5,14H2,1-2H3.
What are the key properties of 1-(4-bromothiophen-3-yl)-2,3-dimethylcyclohexan-1-amine?
1-(4-bromothiophen-3-yl)-2,3-dimethylcyclohexan-1-amine has a molecular weight of 288.25 g/mol, XLogP of 4.12, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromothiophen-3-yl)-2,3-dimethylcyclohexan-1-amine is sourced from PubChem (CID 79596154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).