N-[(4-bromothiophen-2-yl)methyl]-1-(7-oxabicyclo[2.2.1]heptan-2-yl)methanamine

C12H16BrNOS — CID 115626043

IUPACN-[(4-bromothiophen-2-yl)methyl]-1-(7-oxabicyclo[2.2.1]heptan-2-yl)methanamine
SMILESBrc1csc(CNCC2CC3CCC2O3)c1
InChIInChI=1S/C12H16BrNOS/c13-9-4-11(16-7-9)6-14-5-8-3-10-1-2-12(8)15-10/h4,7-8,10,12,14H,1-3,5-6H2
InChIKeyVOQQXTPQNRTURJ-UHFFFAOYSA-N
MW302.24 g/mol
LogP3.17
Rot. Bonds4

About N-[(4-bromothiophen-2-yl)methyl]-1-(7-oxabicyclo[2.2.1]heptan-2-yl)methanamine

N-[(4-bromothiophen-2-yl)methyl]-1-(7-oxabicyclo[2.2.1]heptan-2-yl)methanamine (PubChem CID 115626043) has the molecular formula C12H16BrNOS and a molecular weight of 302.24 g/mol. Its IUPAC name is N-[(4-bromothiophen-2-yl)methyl]-1-(7-oxabicyclo[2.2.1]heptan-2-yl)methanamine.

Molecular Properties

Compound NameN-[(4-bromothiophen-2-yl)methyl]-1-(7-oxabicyclo[2.2.1]heptan-2-yl)methanamine
PubChem CID115626043
Molecular FormulaC12H16BrNOS
Molecular Weight302.24 g/mol
Exact Mass301.01
IUPAC NameN-[(4-bromothiophen-2-yl)methyl]-1-(7-oxabicyclo[2.2.1]heptan-2-yl)methanamine
SMILESBrc1csc(CNCC2CC3CCC2O3)c1
InChIInChI=1S/C12H16BrNOS/c13-9-4-11(16-7-9)6-14-5-8-3-10-1-2-12(8)15-10/h4,7-8,10,12,14H,1-3,5-6H2
InChIKeyVOQQXTPQNRTURJ-UHFFFAOYSA-N
XLogP3.17
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.24
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[(4-bromothiophen-2-yl)methyl]-1-(7-oxabicyclo[2.2.1]heptan-2-yl)methanamine with MolForge

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Related Compounds

N-[(4-bromothiophen-2-yl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine
CID 80602675
N-[(2,6-dimethylphenyl)methyl]-1-(7-oxabicyclo[2.2.1]heptan-2-yl)methanamine
CID 113349759
3-[[(4-bromothiophen-2-yl)methylamino]methyl]cyclopentan-1-ol
CID 103270680
N-(furan-3-ylmethyl)-1-(7-oxabicyclo[2.2.1]heptan-2-yl)methanamine
CID 115626065
4-[[(4-bromothiophen-2-yl)methylamino]methyl]-N-propyloxolan-3-amine
CID 66255257
4-(4-bromophenoxy)-N-(7-oxabicyclo[2.2.1]heptan-2-ylmethyl)aniline
CID 167875951
N-[(4-bromothiophen-2-yl)methyl]tricyclo[5.2.1.02,6]decan-8-amine
CID 43726768
N-[[2-[(4-bromothiophen-2-yl)methyl]cyclobutyl]methyl]-2-methylpropan-1-amine
CID 81022554
2-[4-[(7-oxabicyclo[2.2.1]heptan-2-ylmethylamino)methyl]triazol-1-yl]ethanamine
CID 114267373
N-[(4-bromothiophen-2-yl)methyl]-2-cyclohexylsulfonylethanamine
CID 106513036
1-(7-oxabicyclo[2.2.1]heptan-2-yl)-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]methanamine
CID 138009479
N-[[2-[(4-bromothiophen-2-yl)methyl]-4-methylcyclohexyl]methyl]ethanamine
CID 81032336

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-1-(7-oxabicyclo[2.2.1]heptan-2-yl)methanamine?
The IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-1-(7-oxabicyclo[2.2.1]heptan-2-yl)methanamine (CID 115626043) is N-[(4-bromothiophen-2-yl)methyl]-1-(7-oxabicyclo[2.2.1]heptan-2-yl)methanamine.
What is the SMILES notation for N-[(4-bromothiophen-2-yl)methyl]-1-(7-oxabicyclo[2.2.1]heptan-2-yl)methanamine?
The canonical SMILES for N-[(4-bromothiophen-2-yl)methyl]-1-(7-oxabicyclo[2.2.1]heptan-2-yl)methanamine is Brc1csc(CNCC2CC3CCC2O3)c1.
What is the InChIKey of N-[(4-bromothiophen-2-yl)methyl]-1-(7-oxabicyclo[2.2.1]heptan-2-yl)methanamine?
The InChIKey is VOQQXTPQNRTURJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNOS/c13-9-4-11(16-7-9)6-14-5-8-3-10-1-2-12(8)15-10/h4,7-8,10,12,14H,1-3,5-6H2.
What are the key properties of N-[(4-bromothiophen-2-yl)methyl]-1-(7-oxabicyclo[2.2.1]heptan-2-yl)methanamine?
N-[(4-bromothiophen-2-yl)methyl]-1-(7-oxabicyclo[2.2.1]heptan-2-yl)methanamine has a molecular weight of 302.24 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromothiophen-2-yl)methyl]-1-(7-oxabicyclo[2.2.1]heptan-2-yl)methanamine is sourced from PubChem (CID 115626043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).