2-[(3-bromothiophen-2-yl)methyl]-4-propan-2-ylcyclohexan-1-amine

C14H22BrNS — CID 63401679

IUPAC2-[(3-bromothiophen-2-yl)methyl]-4-propan-2-ylcyclohexan-1-amine
SMILESCC(C)C1CCC(N)C(Cc2sccc2Br)C1
InChIInChI=1S/C14H22BrNS/c1-9(2)10-3-4-13(16)11(7-10)8-14-12(15)5-6-17-14/h5-6,9-11,13H,3-4,7-8,16H2,1-2H3
InChIKeyIKRWNEDIQYZHLL-UHFFFAOYSA-N
MW316.31 g/mol
LogP4.45
Rot. Bonds3

About 2-[(3-bromothiophen-2-yl)methyl]-4-propan-2-ylcyclohexan-1-amine

2-[(3-bromothiophen-2-yl)methyl]-4-propan-2-ylcyclohexan-1-amine (PubChem CID 63401679) has the molecular formula C14H22BrNS and a molecular weight of 316.31 g/mol. Its IUPAC name is 2-[(3-bromothiophen-2-yl)methyl]-4-propan-2-ylcyclohexan-1-amine.

Molecular Properties

Compound Name2-[(3-bromothiophen-2-yl)methyl]-4-propan-2-ylcyclohexan-1-amine
PubChem CID63401679
Molecular FormulaC14H22BrNS
Molecular Weight316.31 g/mol
Exact Mass315.07
IUPAC Name2-[(3-bromothiophen-2-yl)methyl]-4-propan-2-ylcyclohexan-1-amine
SMILESCC(C)C1CCC(N)C(Cc2sccc2Br)C1
InChIInChI=1S/C14H22BrNS/c1-9(2)10-3-4-13(16)11(7-10)8-14-12(15)5-6-17-14/h5-6,9-11,13H,3-4,7-8,16H2,1-2H3
InChIKeyIKRWNEDIQYZHLL-UHFFFAOYSA-N
XLogP4.45
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.31
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-[(3-bromothiophen-2-yl)methyl]-4-propan-2-ylcyclohexan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromothiophen-2-yl)methyl]-4-propan-2-ylcyclohexan-1-amine?
The IUPAC name of 2-[(3-bromothiophen-2-yl)methyl]-4-propan-2-ylcyclohexan-1-amine (CID 63401679) is 2-[(3-bromothiophen-2-yl)methyl]-4-propan-2-ylcyclohexan-1-amine.
What is the SMILES notation for 2-[(3-bromothiophen-2-yl)methyl]-4-propan-2-ylcyclohexan-1-amine?
The canonical SMILES for 2-[(3-bromothiophen-2-yl)methyl]-4-propan-2-ylcyclohexan-1-amine is CC(C)C1CCC(N)C(Cc2sccc2Br)C1.
What is the InChIKey of 2-[(3-bromothiophen-2-yl)methyl]-4-propan-2-ylcyclohexan-1-amine?
The InChIKey is IKRWNEDIQYZHLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrNS/c1-9(2)10-3-4-13(16)11(7-10)8-14-12(15)5-6-17-14/h5-6,9-11,13H,3-4,7-8,16H2,1-2H3.
What are the key properties of 2-[(3-bromothiophen-2-yl)methyl]-4-propan-2-ylcyclohexan-1-amine?
2-[(3-bromothiophen-2-yl)methyl]-4-propan-2-ylcyclohexan-1-amine has a molecular weight of 316.31 g/mol, XLogP of 4.45, 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-propan-2-ylcyclohexan-1-amine is sourced from PubChem (CID 63401679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).