N-[[2-[(4-bromothiophen-2-yl)methoxy]-5-methylphenyl]methyl]propan-2-amine

C16H20BrNOS — CID 63486928

IUPACN-[[2-[(4-bromothiophen-2-yl)methoxy]-5-methylphenyl]methyl]propan-2-amine
SMILESCc1ccc(OCc2cc(Br)cs2)c(CNC(C)C)c1
InChIInChI=1S/C16H20BrNOS/c1-11(2)18-8-13-6-12(3)4-5-16(13)19-9-15-7-14(17)10-20-15/h4-7,10-11,18H,8-9H2,1-3H3
InChIKeyXTIFXFALYYBXHS-UHFFFAOYSA-N
MW354.31 g/mol
LogP4.90
Rot. Bonds6

About N-[[2-[(4-bromothiophen-2-yl)methoxy]-5-methylphenyl]methyl]propan-2-amine

N-[[2-[(4-bromothiophen-2-yl)methoxy]-5-methylphenyl]methyl]propan-2-amine (PubChem CID 63486928) has the molecular formula C16H20BrNOS and a molecular weight of 354.31 g/mol. Its IUPAC name is N-[[2-[(4-bromothiophen-2-yl)methoxy]-5-methylphenyl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[2-[(4-bromothiophen-2-yl)methoxy]-5-methylphenyl]methyl]propan-2-amine
PubChem CID63486928
Molecular FormulaC16H20BrNOS
Molecular Weight354.31 g/mol
Exact Mass353.04
IUPAC NameN-[[2-[(4-bromothiophen-2-yl)methoxy]-5-methylphenyl]methyl]propan-2-amine
SMILESCc1ccc(OCc2cc(Br)cs2)c(CNC(C)C)c1
InChIInChI=1S/C16H20BrNOS/c1-11(2)18-8-13-6-12(3)4-5-16(13)19-9-15-7-14(17)10-20-15/h4-7,10-11,18H,8-9H2,1-3H3
InChIKeyXTIFXFALYYBXHS-UHFFFAOYSA-N
XLogP4.90
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.31
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[2-[(4-bromothiophen-2-yl)methoxy]-5-chlorophenyl]methyl]propan-2-amine
CID 63501318
N-[[5-methyl-2-(thiophen-2-ylmethoxy)phenyl]methyl]propan-2-amine
CID 63326619
N-[[5-methyl-2-[(4-methylphenyl)methoxy]phenyl]methyl]propan-2-amine
CID 63486234
N-[[4-[(4-bromothiophen-2-yl)methoxy]-3-fluorophenyl]methyl]propan-2-amine
CID 107687443
N-[[5-methyl-2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]methyl]propan-2-amine
CID 63326875
N-[[5-bromo-2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]methyl]propan-2-amine
CID 60883305
N-[[2-[(4-bromothiophen-2-yl)methoxy]-3,5-dichlorophenyl]methyl]propan-2-amine
CID 63499377
N-[[5-methyl-2-(2-propan-2-yloxyethoxy)phenyl]methyl]propan-2-amine
CID 63326742
N-[[2-(3-fluoropropoxy)-5-methylphenyl]methyl]propan-2-amine
CID 81105702
N-[[2-(4-methoxybutoxy)-5-methylphenyl]methyl]propan-2-amine
CID 104647081
N-[[2-[(4-bromothiophen-2-yl)methoxy]-5-fluorophenyl]methyl]ethanamine
CID 107695728
N-[[2-[2-(dimethylamino)ethoxy]-5-methylphenyl]methyl]propan-2-amine
CID 55204171

Frequently Asked Questions

What is the IUPAC name of N-[[2-[(4-bromothiophen-2-yl)methoxy]-5-methylphenyl]methyl]propan-2-amine?
The IUPAC name of N-[[2-[(4-bromothiophen-2-yl)methoxy]-5-methylphenyl]methyl]propan-2-amine (CID 63486928) is N-[[2-[(4-bromothiophen-2-yl)methoxy]-5-methylphenyl]methyl]propan-2-amine.
What is the SMILES notation for N-[[2-[(4-bromothiophen-2-yl)methoxy]-5-methylphenyl]methyl]propan-2-amine?
The canonical SMILES for N-[[2-[(4-bromothiophen-2-yl)methoxy]-5-methylphenyl]methyl]propan-2-amine is Cc1ccc(OCc2cc(Br)cs2)c(CNC(C)C)c1.
What is the InChIKey of N-[[2-[(4-bromothiophen-2-yl)methoxy]-5-methylphenyl]methyl]propan-2-amine?
The InChIKey is XTIFXFALYYBXHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrNOS/c1-11(2)18-8-13-6-12(3)4-5-16(13)19-9-15-7-14(17)10-20-15/h4-7,10-11,18H,8-9H2,1-3H3.
What are the key properties of N-[[2-[(4-bromothiophen-2-yl)methoxy]-5-methylphenyl]methyl]propan-2-amine?
N-[[2-[(4-bromothiophen-2-yl)methoxy]-5-methylphenyl]methyl]propan-2-amine has a molecular weight of 354.31 g/mol, XLogP of 4.90, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[(4-bromothiophen-2-yl)methoxy]-5-methylphenyl]methyl]propan-2-amine is sourced from PubChem (CID 63486928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).