1-[(3-bromothiophen-2-yl)methyl]-2,3-dimethylcyclohexan-1-amine

C13H20BrNS — CID 64773953

IUPAC1-[(3-bromothiophen-2-yl)methyl]-2,3-dimethylcyclohexan-1-amine
SMILESCC1CCCC(N)(Cc2sccc2Br)C1C
InChIInChI=1S/C13H20BrNS/c1-9-4-3-6-13(15,10(9)2)8-12-11(14)5-7-16-12/h5,7,9-10H,3-4,6,8,15H2,1-2H3
InChIKeyOJUNQOUUFSNKRK-UHFFFAOYSA-N
MW302.28 g/mol
LogP4.21
Rot. Bonds2

About 1-[(3-bromothiophen-2-yl)methyl]-2,3-dimethylcyclohexan-1-amine

1-[(3-bromothiophen-2-yl)methyl]-2,3-dimethylcyclohexan-1-amine (PubChem CID 64773953) has the molecular formula C13H20BrNS and a molecular weight of 302.28 g/mol. Its IUPAC name is 1-[(3-bromothiophen-2-yl)methyl]-2,3-dimethylcyclohexan-1-amine.

Molecular Properties

Compound Name1-[(3-bromothiophen-2-yl)methyl]-2,3-dimethylcyclohexan-1-amine
PubChem CID64773953
Molecular FormulaC13H20BrNS
Molecular Weight302.28 g/mol
Exact Mass301.05
IUPAC Name1-[(3-bromothiophen-2-yl)methyl]-2,3-dimethylcyclohexan-1-amine
SMILESCC1CCCC(N)(Cc2sccc2Br)C1C
InChIInChI=1S/C13H20BrNS/c1-9-4-3-6-13(15,10(9)2)8-12-11(14)5-7-16-12/h5,7,9-10H,3-4,6,8,15H2,1-2H3
InChIKeyOJUNQOUUFSNKRK-UHFFFAOYSA-N
XLogP4.21
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.28
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromothiophen-2-yl)methyl]-2,3-dimethylcyclohexan-1-amine?
The IUPAC name of 1-[(3-bromothiophen-2-yl)methyl]-2,3-dimethylcyclohexan-1-amine (CID 64773953) is 1-[(3-bromothiophen-2-yl)methyl]-2,3-dimethylcyclohexan-1-amine.
What is the SMILES notation for 1-[(3-bromothiophen-2-yl)methyl]-2,3-dimethylcyclohexan-1-amine?
The canonical SMILES for 1-[(3-bromothiophen-2-yl)methyl]-2,3-dimethylcyclohexan-1-amine is CC1CCCC(N)(Cc2sccc2Br)C1C.
What is the InChIKey of 1-[(3-bromothiophen-2-yl)methyl]-2,3-dimethylcyclohexan-1-amine?
The InChIKey is OJUNQOUUFSNKRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrNS/c1-9-4-3-6-13(15,10(9)2)8-12-11(14)5-7-16-12/h5,7,9-10H,3-4,6,8,15H2,1-2H3.
What are the key properties of 1-[(3-bromothiophen-2-yl)methyl]-2,3-dimethylcyclohexan-1-amine?
1-[(3-bromothiophen-2-yl)methyl]-2,3-dimethylcyclohexan-1-amine has a molecular weight of 302.28 g/mol, XLogP of 4.21, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromothiophen-2-yl)methyl]-2,3-dimethylcyclohexan-1-amine is sourced from PubChem (CID 64773953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).