N-[(4-bromothiophen-2-yl)methyl]-N-methyl-1-(oxan-4-yl)methanamine

C12H18BrNOS — CID 63712113

IUPACN-[(4-bromothiophen-2-yl)methyl]-N-methyl-1-(oxan-4-yl)methanamine
SMILESCN(Cc1cc(Br)cs1)CC1CCOCC1
InChIInChI=1S/C12H18BrNOS/c1-14(7-10-2-4-15-5-3-10)8-12-6-11(13)9-16-12/h6,9-10H,2-5,7-8H2,1H3
InChIKeyUMOYQAGNDRQCOQ-UHFFFAOYSA-N
MW304.25 g/mol
LogP3.37
Rot. Bonds4

About N-[(4-bromothiophen-2-yl)methyl]-N-methyl-1-(oxan-4-yl)methanamine

N-[(4-bromothiophen-2-yl)methyl]-N-methyl-1-(oxan-4-yl)methanamine (PubChem CID 63712113) has the molecular formula C12H18BrNOS and a molecular weight of 304.25 g/mol. Its IUPAC name is N-[(4-bromothiophen-2-yl)methyl]-N-methyl-1-(oxan-4-yl)methanamine.

Molecular Properties

Compound NameN-[(4-bromothiophen-2-yl)methyl]-N-methyl-1-(oxan-4-yl)methanamine
PubChem CID63712113
Molecular FormulaC12H18BrNOS
Molecular Weight304.25 g/mol
Exact Mass303.03
IUPAC NameN-[(4-bromothiophen-2-yl)methyl]-N-methyl-1-(oxan-4-yl)methanamine
SMILESCN(Cc1cc(Br)cs1)CC1CCOCC1
InChIInChI=1S/C12H18BrNOS/c1-14(7-10-2-4-15-5-3-10)8-12-6-11(13)9-16-12/h6,9-10H,2-5,7-8H2,1H3
InChIKeyUMOYQAGNDRQCOQ-UHFFFAOYSA-N
XLogP3.37
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.25
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(4-Bromothien-2-YL)methyl]morpholine
CID 783497
Ethyl 1-[(4-bromo-2-thienyl)methyl]-4-piperidinecarboxylate
CID 764002
Ethyl 1-((5-bromothiophen-2-yl)methyl)piperidine-4-carboxylate
CID 764674
n-((4-Bromothiophen-2-yl)methyl)-3-ethoxypropan-1-amine
CID 16259085
4-((3-Bromothiophen-2-yl)methyl)morpholine
CID 23437847
(2R,6S)-4-[(4-bromothiophen-2-yl)methyl]-2,6-dimethylmorpholine
CID 59332666
4-[[(4-Bromothiophen-2-yl)methyl-methylamino]methyl]oxane-4-carbaldehyde
CID 62390220
1-[(4-Bromothiophen-2-yl)methyl]piperidine-4-carbaldehyde
CID 62655745
1-[5-bromo-3-(oxan-4-yl)thiophen-2-yl]-N,N-dimethylmethanamine
CID 165400803
Ethyl 1-[(4-bromothiophen-2-yl)methyl]piperidin-1-ium-4-carboxylate
CID 6939636
N-[(4-bromothiophen-2-yl)methyl]-3-(2-methylpropoxy)propan-1-amine
CID 28834417
N-[(4-bromothiophen-2-yl)methyl]-3-(cyclopropylmethoxy)propan-1-amine
CID 28834425

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-N-methyl-1-(oxan-4-yl)methanamine?
The IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-N-methyl-1-(oxan-4-yl)methanamine (CID 63712113) is N-[(4-bromothiophen-2-yl)methyl]-N-methyl-1-(oxan-4-yl)methanamine.
What is the SMILES notation for N-[(4-bromothiophen-2-yl)methyl]-N-methyl-1-(oxan-4-yl)methanamine?
The canonical SMILES for N-[(4-bromothiophen-2-yl)methyl]-N-methyl-1-(oxan-4-yl)methanamine is CN(Cc1cc(Br)cs1)CC1CCOCC1.
What is the InChIKey of N-[(4-bromothiophen-2-yl)methyl]-N-methyl-1-(oxan-4-yl)methanamine?
The InChIKey is UMOYQAGNDRQCOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrNOS/c1-14(7-10-2-4-15-5-3-10)8-12-6-11(13)9-16-12/h6,9-10H,2-5,7-8H2,1H3.
What are the key properties of N-[(4-bromothiophen-2-yl)methyl]-N-methyl-1-(oxan-4-yl)methanamine?
N-[(4-bromothiophen-2-yl)methyl]-N-methyl-1-(oxan-4-yl)methanamine has a molecular weight of 304.25 g/mol, XLogP of 3.37, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromothiophen-2-yl)methyl]-N-methyl-1-(oxan-4-yl)methanamine is sourced from PubChem (CID 63712113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).