N-[(5-bromo-4-methylthiophen-2-yl)-(4-propan-2-yloxyphenyl)methyl]ethanamine

C17H22BrNOS — CID 79977353

IUPACN-[(5-bromo-4-methylthiophen-2-yl)-(4-propan-2-yloxyphenyl)methyl]ethanamine
SMILESCCNC(c1ccc(OC(C)C)cc1)c1cc(C)c(Br)s1
InChIInChI=1S/C17H22BrNOS/c1-5-19-16(15-10-12(4)17(18)21-15)13-6-8-14(9-7-13)20-11(2)3/h6-11,16,19H,5H2,1-4H3
InChIKeyRSWORRARZPHMBP-UHFFFAOYSA-N
MW368.34 g/mol
LogP5.31
Rot. Bonds6

About N-[(5-bromo-4-methylthiophen-2-yl)-(4-propan-2-yloxyphenyl)methyl]ethanamine

N-[(5-bromo-4-methylthiophen-2-yl)-(4-propan-2-yloxyphenyl)methyl]ethanamine (PubChem CID 79977353) has the molecular formula C17H22BrNOS and a molecular weight of 368.34 g/mol. Its IUPAC name is N-[(5-bromo-4-methylthiophen-2-yl)-(4-propan-2-yloxyphenyl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(5-bromo-4-methylthiophen-2-yl)-(4-propan-2-yloxyphenyl)methyl]ethanamine
PubChem CID79977353
Molecular FormulaC17H22BrNOS
Molecular Weight368.34 g/mol
Exact Mass367.06
IUPAC NameN-[(5-bromo-4-methylthiophen-2-yl)-(4-propan-2-yloxyphenyl)methyl]ethanamine
SMILESCCNC(c1ccc(OC(C)C)cc1)c1cc(C)c(Br)s1
InChIInChI=1S/C17H22BrNOS/c1-5-19-16(15-10-12(4)17(18)21-15)13-6-8-14(9-7-13)20-11(2)3/h6-11,16,19H,5H2,1-4H3
InChIKeyRSWORRARZPHMBP-UHFFFAOYSA-N
XLogP5.31
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.34
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(4-bromo-3-chlorophenyl)-(5-bromo-4-methylthiophen-2-yl)methyl]ethanamine
CID 81291295
N-[(5-bromo-4-methylthiophen-2-yl)-(4-butylphenyl)methyl]ethanamine
CID 79977205
N-[(4-bromophenyl)-(4-propan-2-yloxyphenyl)methyl]ethanamine
CID 43492153
N-[(4-methylphenyl)-(4-propan-2-yloxyphenyl)methyl]ethanamine
CID 43492161
N-[(5-bromo-4-methylthiophen-2-yl)-(5-bromothiophen-3-yl)methyl]ethanamine
CID 107961140
N-[(4,5-dibromothiophen-2-yl)-(4-propan-2-ylphenyl)methyl]ethanamine
CID 80533737
N-[(5-bromo-4-methylthiophen-2-yl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]ethanamine
CID 79977080
N-[(5-bromo-4-methylthiophen-2-yl)-(1,3-dihydro-2-benzofuran-5-yl)methyl]ethanamine
CID 79982109
N-[(5-bromo-4-methylthiophen-2-yl)-(3-cyclopropyloxyphenyl)methyl]ethanamine
CID 105051665
N-[(5-bromofuran-2-yl)-(5-bromo-4-methylthiophen-2-yl)methyl]ethanamine
CID 79992090
N-[(2,5-dichlorothiophen-3-yl)-(4-propan-2-yloxyphenyl)methyl]ethanamine
CID 107960770
N-[(5-bromo-4-methylthiophen-2-yl)-(2,3-dihydro-1-benzofuran-5-yl)methyl]ethanamine
CID 79981650

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-4-methylthiophen-2-yl)-(4-propan-2-yloxyphenyl)methyl]ethanamine?
The IUPAC name of N-[(5-bromo-4-methylthiophen-2-yl)-(4-propan-2-yloxyphenyl)methyl]ethanamine (CID 79977353) is N-[(5-bromo-4-methylthiophen-2-yl)-(4-propan-2-yloxyphenyl)methyl]ethanamine.
What is the SMILES notation for N-[(5-bromo-4-methylthiophen-2-yl)-(4-propan-2-yloxyphenyl)methyl]ethanamine?
The canonical SMILES for N-[(5-bromo-4-methylthiophen-2-yl)-(4-propan-2-yloxyphenyl)methyl]ethanamine is CCNC(c1ccc(OC(C)C)cc1)c1cc(C)c(Br)s1.
What is the InChIKey of N-[(5-bromo-4-methylthiophen-2-yl)-(4-propan-2-yloxyphenyl)methyl]ethanamine?
The InChIKey is RSWORRARZPHMBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrNOS/c1-5-19-16(15-10-12(4)17(18)21-15)13-6-8-14(9-7-13)20-11(2)3/h6-11,16,19H,5H2,1-4H3.
What are the key properties of N-[(5-bromo-4-methylthiophen-2-yl)-(4-propan-2-yloxyphenyl)methyl]ethanamine?
N-[(5-bromo-4-methylthiophen-2-yl)-(4-propan-2-yloxyphenyl)methyl]ethanamine has a molecular weight of 368.34 g/mol, XLogP of 5.31, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-4-methylthiophen-2-yl)-(4-propan-2-yloxyphenyl)methyl]ethanamine is sourced from PubChem (CID 79977353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).