N-[[3-[(4-bromothiophen-2-yl)methoxy]phenyl]methyl]-2-methylpropan-2-amine

C16H20BrNOS — CID 63056052

IUPACN-[[3-[(4-bromothiophen-2-yl)methoxy]phenyl]methyl]-2-methylpropan-2-amine
SMILESCC(C)(C)NCc1cccc(OCc2cc(Br)cs2)c1
InChIInChI=1S/C16H20BrNOS/c1-16(2,3)18-9-12-5-4-6-14(7-12)19-10-15-8-13(17)11-20-15/h4-8,11,18H,9-10H2,1-3H3
InChIKeyIINTVXFJOJQLJC-UHFFFAOYSA-N
MW354.31 g/mol
LogP4.98
Rot. Bonds5

About N-[[3-[(4-bromothiophen-2-yl)methoxy]phenyl]methyl]-2-methylpropan-2-amine

N-[[3-[(4-bromothiophen-2-yl)methoxy]phenyl]methyl]-2-methylpropan-2-amine (PubChem CID 63056052) has the molecular formula C16H20BrNOS and a molecular weight of 354.31 g/mol. Its IUPAC name is N-[[3-[(4-bromothiophen-2-yl)methoxy]phenyl]methyl]-2-methylpropan-2-amine.

Molecular Properties

Compound NameN-[[3-[(4-bromothiophen-2-yl)methoxy]phenyl]methyl]-2-methylpropan-2-amine
PubChem CID63056052
Molecular FormulaC16H20BrNOS
Molecular Weight354.31 g/mol
Exact Mass353.04
IUPAC NameN-[[3-[(4-bromothiophen-2-yl)methoxy]phenyl]methyl]-2-methylpropan-2-amine
SMILESCC(C)(C)NCc1cccc(OCc2cc(Br)cs2)c1
InChIInChI=1S/C16H20BrNOS/c1-16(2,3)18-9-12-5-4-6-14(7-12)19-10-15-8-13(17)11-20-15/h4-8,11,18H,9-10H2,1-3H3
InChIKeyIINTVXFJOJQLJC-UHFFFAOYSA-N
XLogP4.98
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.31
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-N-[(3-phenylmethoxyphenyl)methyl]propan-2-amine
CID 4721452
N-[[2-[(4-bromothiophen-2-yl)methoxy]-3-fluorophenyl]methyl]-2-methylpropan-2-amine
CID 115955214
4-bromo-2-[(3-chlorophenoxy)methyl]thiophene
CID 63456534
N-[[3-[(2-chlorophenyl)methoxy]phenyl]methyl]-2-methylpropan-2-amine
CID 4721454
N-[[3-(2-methoxyethoxy)phenyl]methyl]-2-methylpropan-2-amine
CID 54847698
N-[[4-[(3-ethylphenoxy)methyl]-1,3-thiazol-2-yl]methyl]-2-methylpropan-2-amine
CID 62450130
N-[[3-[(5-bromothiophen-2-yl)methoxy]phenyl]methyl]-2-methylpropan-1-amine
CID 63486876
N-[[3-[(E)-but-2-enoxy]phenyl]methyl]-2-methylpropan-2-amine
CID 55148751
2-methyl-N-[[3-(3,3,3-trifluoropropoxy)phenyl]methyl]propan-2-amine
CID 64553938
N-[(4-bromothiophen-2-yl)methyl]-4-[(tert-butylamino)methyl]-N-methylaniline
CID 63550999
N-[[3-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-2-methylpropan-2-amine;hydrochloride
CID 17295971
2-methyl-N-[[3-[(1-methyltriazol-4-yl)methoxy]phenyl]methyl]propan-2-amine
CID 107041397

Frequently Asked Questions

What is the IUPAC name of N-[[3-[(4-bromothiophen-2-yl)methoxy]phenyl]methyl]-2-methylpropan-2-amine?
The IUPAC name of N-[[3-[(4-bromothiophen-2-yl)methoxy]phenyl]methyl]-2-methylpropan-2-amine (CID 63056052) is N-[[3-[(4-bromothiophen-2-yl)methoxy]phenyl]methyl]-2-methylpropan-2-amine.
What is the SMILES notation for N-[[3-[(4-bromothiophen-2-yl)methoxy]phenyl]methyl]-2-methylpropan-2-amine?
The canonical SMILES for N-[[3-[(4-bromothiophen-2-yl)methoxy]phenyl]methyl]-2-methylpropan-2-amine is CC(C)(C)NCc1cccc(OCc2cc(Br)cs2)c1.
What is the InChIKey of N-[[3-[(4-bromothiophen-2-yl)methoxy]phenyl]methyl]-2-methylpropan-2-amine?
The InChIKey is IINTVXFJOJQLJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrNOS/c1-16(2,3)18-9-12-5-4-6-14(7-12)19-10-15-8-13(17)11-20-15/h4-8,11,18H,9-10H2,1-3H3.
What are the key properties of N-[[3-[(4-bromothiophen-2-yl)methoxy]phenyl]methyl]-2-methylpropan-2-amine?
N-[[3-[(4-bromothiophen-2-yl)methoxy]phenyl]methyl]-2-methylpropan-2-amine has a molecular weight of 354.31 g/mol, XLogP of 4.98, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[(4-bromothiophen-2-yl)methoxy]phenyl]methyl]-2-methylpropan-2-amine is sourced from PubChem (CID 63056052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).