N-[(4-bromo-5-methylthiophen-2-yl)methyl]-1-(oxan-2-yl)methanamine

C12H18BrNOS — CID 102835096

IUPACN-[(4-bromo-5-methylthiophen-2-yl)methyl]-1-(oxan-2-yl)methanamine
SMILESCc1sc(CNCC2CCCCO2)cc1Br
InChIInChI=1S/C12H18BrNOS/c1-9-12(13)6-11(16-9)8-14-7-10-4-2-3-5-15-10/h6,10,14H,2-5,7-8H2,1H3
InChIKeyHAZIBTGZDRSKLH-UHFFFAOYSA-N
MW304.25 g/mol
LogP3.48
Rot. Bonds4

About N-[(4-bromo-5-methylthiophen-2-yl)methyl]-1-(oxan-2-yl)methanamine

N-[(4-bromo-5-methylthiophen-2-yl)methyl]-1-(oxan-2-yl)methanamine (PubChem CID 102835096) has the molecular formula C12H18BrNOS and a molecular weight of 304.25 g/mol. Its IUPAC name is N-[(4-bromo-5-methylthiophen-2-yl)methyl]-1-(oxan-2-yl)methanamine.

Molecular Properties

Compound NameN-[(4-bromo-5-methylthiophen-2-yl)methyl]-1-(oxan-2-yl)methanamine
PubChem CID102835096
Molecular FormulaC12H18BrNOS
Molecular Weight304.25 g/mol
Exact Mass303.03
IUPAC NameN-[(4-bromo-5-methylthiophen-2-yl)methyl]-1-(oxan-2-yl)methanamine
SMILESCc1sc(CNCC2CCCCO2)cc1Br
InChIInChI=1S/C12H18BrNOS/c1-9-12(13)6-11(16-9)8-14-7-10-4-2-3-5-15-10/h6,10,14H,2-5,7-8H2,1H3
InChIKeyHAZIBTGZDRSKLH-UHFFFAOYSA-N
XLogP3.48
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.25
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3,4-dimethylphenyl)methyl]-1-(oxan-2-yl)methanamine
CID 55014332
N-[(4-bromo-5-methylthiophen-2-yl)methyl]-1-(1,4-dithian-2-yl)methanamine
CID 102837618
N-[(3-bromo-5-fluorophenyl)methyl]-1-(oxan-2-yl)methanamine
CID 79710773
N-[(3,5-dichlorophenyl)methyl]-1-(oxan-2-yl)methanamine
CID 55014706
N-[(3,5-dimethoxyphenyl)methyl]-1-(oxan-2-yl)methanamine
CID 54948810
N-[(4-bromo-5-methylthiophen-2-yl)methyl]-2-methylcycloheptan-1-amine
CID 102836225
N-[(2,5-dibromophenyl)methyl]-1-(oxolan-2-yl)methanamine
CID 114369310
N-[(3,4-dimethoxyphenyl)methyl]-1-(oxan-2-yl)methanamine
CID 43403643
N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]-1-(oxan-2-yl)methanamine
CID 79605409
2-methyl-N-[[5-methyl-4-(oxan-2-ylmethoxymethyl)thiophen-2-yl]methyl]propan-1-amine
CID 80720268
1-(oxan-2-yl)-N-(1,3-thiazol-2-ylmethyl)methanamine
CID 61284247
2-[[(4,5-dimethylthiophen-2-yl)methylamino]methyl]cyclohexan-1-amine
CID 65241356

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-5-methylthiophen-2-yl)methyl]-1-(oxan-2-yl)methanamine?
The IUPAC name of N-[(4-bromo-5-methylthiophen-2-yl)methyl]-1-(oxan-2-yl)methanamine (CID 102835096) is N-[(4-bromo-5-methylthiophen-2-yl)methyl]-1-(oxan-2-yl)methanamine.
What is the SMILES notation for N-[(4-bromo-5-methylthiophen-2-yl)methyl]-1-(oxan-2-yl)methanamine?
The canonical SMILES for N-[(4-bromo-5-methylthiophen-2-yl)methyl]-1-(oxan-2-yl)methanamine is Cc1sc(CNCC2CCCCO2)cc1Br.
What is the InChIKey of N-[(4-bromo-5-methylthiophen-2-yl)methyl]-1-(oxan-2-yl)methanamine?
The InChIKey is HAZIBTGZDRSKLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrNOS/c1-9-12(13)6-11(16-9)8-14-7-10-4-2-3-5-15-10/h6,10,14H,2-5,7-8H2,1H3.
What are the key properties of N-[(4-bromo-5-methylthiophen-2-yl)methyl]-1-(oxan-2-yl)methanamine?
N-[(4-bromo-5-methylthiophen-2-yl)methyl]-1-(oxan-2-yl)methanamine has a molecular weight of 304.25 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-5-methylthiophen-2-yl)methyl]-1-(oxan-2-yl)methanamine is sourced from PubChem (CID 102835096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).