N-[[3-[(5-bromothiophen-2-yl)methoxy]phenyl]methyl]-2-methylpropan-1-amine

C16H20BrNOS — CID 63486876

IUPACN-[[3-[(5-bromothiophen-2-yl)methoxy]phenyl]methyl]-2-methylpropan-1-amine
SMILESCC(C)CNCc1cccc(OCc2ccc(Br)s2)c1
InChIInChI=1S/C16H20BrNOS/c1-12(2)9-18-10-13-4-3-5-14(8-13)19-11-15-6-7-16(17)20-15/h3-8,12,18H,9-11H2,1-2H3
InChIKeyIVMCHHMTHUEZTI-UHFFFAOYSA-N
MW354.31 g/mol
LogP4.84
Rot. Bonds7

About N-[[3-[(5-bromothiophen-2-yl)methoxy]phenyl]methyl]-2-methylpropan-1-amine

N-[[3-[(5-bromothiophen-2-yl)methoxy]phenyl]methyl]-2-methylpropan-1-amine (PubChem CID 63486876) has the molecular formula C16H20BrNOS and a molecular weight of 354.31 g/mol. Its IUPAC name is N-[[3-[(5-bromothiophen-2-yl)methoxy]phenyl]methyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[[3-[(5-bromothiophen-2-yl)methoxy]phenyl]methyl]-2-methylpropan-1-amine
PubChem CID63486876
Molecular FormulaC16H20BrNOS
Molecular Weight354.31 g/mol
Exact Mass353.04
IUPAC NameN-[[3-[(5-bromothiophen-2-yl)methoxy]phenyl]methyl]-2-methylpropan-1-amine
SMILESCC(C)CNCc1cccc(OCc2ccc(Br)s2)c1
InChIInChI=1S/C16H20BrNOS/c1-12(2)9-18-10-13-4-3-5-14(8-13)19-11-15-6-7-16(17)20-15/h3-8,12,18H,9-11H2,1-2H3
InChIKeyIVMCHHMTHUEZTI-UHFFFAOYSA-N
XLogP4.84
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.31
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[3-[(2-bromophenyl)methoxy]phenyl]methyl]-2-methylpropan-1-amine
CID 63486878
2-methyl-N-[[3-[(3-methylphenoxy)methyl]phenyl]methyl]propan-1-amine
CID 63497350
2-[3-[(5-bromothiophen-2-yl)methoxy]phenyl]ethanamine
CID 54930992
N-[[2-[(5-bromothiophen-2-yl)methoxy]-3-chlorophenyl]methyl]-2-methylpropan-1-amine
CID 115954849
N-[[3-[(5-ethyl-1,3,4-oxadiazol-2-yl)methoxy]phenyl]methyl]-2-methylpropan-1-amine
CID 63055724
N-[[3-[(2-chlorophenyl)methoxy]phenyl]methyl]-2-methylpropan-1-amine;hydrochloride
CID 17291308
2-[3-[(2-methylpropylamino)methyl]phenoxy]acetic acid
CID 102535865
methyl 2-[3-[(2-methylpropylamino)methyl]phenoxy]acetate
CID 63057754
N-[[5-[(4-ethylphenoxy)methyl]thiophen-2-yl]methyl]-2-methylpropan-1-amine
CID 107558452
1-methoxy-3-[3-[(2-methylpropylamino)methyl]phenoxy]propan-2-ol
CID 63928987
N-[[3-[(4-bromothiophen-2-yl)methoxy]phenyl]methyl]-2-methylpropan-2-amine
CID 63056052
N-[[5-[(3,5-difluorophenoxy)methyl]thiophen-2-yl]methyl]-2-methylpropan-1-amine
CID 107558865

Frequently Asked Questions

What is the IUPAC name of N-[[3-[(5-bromothiophen-2-yl)methoxy]phenyl]methyl]-2-methylpropan-1-amine?
The IUPAC name of N-[[3-[(5-bromothiophen-2-yl)methoxy]phenyl]methyl]-2-methylpropan-1-amine (CID 63486876) is N-[[3-[(5-bromothiophen-2-yl)methoxy]phenyl]methyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[[3-[(5-bromothiophen-2-yl)methoxy]phenyl]methyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[[3-[(5-bromothiophen-2-yl)methoxy]phenyl]methyl]-2-methylpropan-1-amine is CC(C)CNCc1cccc(OCc2ccc(Br)s2)c1.
What is the InChIKey of N-[[3-[(5-bromothiophen-2-yl)methoxy]phenyl]methyl]-2-methylpropan-1-amine?
The InChIKey is IVMCHHMTHUEZTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrNOS/c1-12(2)9-18-10-13-4-3-5-14(8-13)19-11-15-6-7-16(17)20-15/h3-8,12,18H,9-11H2,1-2H3.
What are the key properties of N-[[3-[(5-bromothiophen-2-yl)methoxy]phenyl]methyl]-2-methylpropan-1-amine?
N-[[3-[(5-bromothiophen-2-yl)methoxy]phenyl]methyl]-2-methylpropan-1-amine has a molecular weight of 354.31 g/mol, XLogP of 4.84, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[(5-bromothiophen-2-yl)methoxy]phenyl]methyl]-2-methylpropan-1-amine is sourced from PubChem (CID 63486876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).