N-[(4-bromothiophen-3-yl)-(3-propan-2-yloxyphenyl)methyl]ethanamine

C16H20BrNOS — CID 105010681

IUPACN-[(4-bromothiophen-3-yl)-(3-propan-2-yloxyphenyl)methyl]ethanamine
SMILESCCNC(c1cccc(OC(C)C)c1)c1cscc1Br
InChIInChI=1S/C16H20BrNOS/c1-4-18-16(14-9-20-10-15(14)17)12-6-5-7-13(8-12)19-11(2)3/h5-11,16,18H,4H2,1-3H3
InChIKeyXKSAQDGBYCOFLR-UHFFFAOYSA-N
MW354.31 g/mol
LogP5.00
Rot. Bonds6

About N-[(4-bromothiophen-3-yl)-(3-propan-2-yloxyphenyl)methyl]ethanamine

N-[(4-bromothiophen-3-yl)-(3-propan-2-yloxyphenyl)methyl]ethanamine (PubChem CID 105010681) has the molecular formula C16H20BrNOS and a molecular weight of 354.31 g/mol. Its IUPAC name is N-[(4-bromothiophen-3-yl)-(3-propan-2-yloxyphenyl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(4-bromothiophen-3-yl)-(3-propan-2-yloxyphenyl)methyl]ethanamine
PubChem CID105010681
Molecular FormulaC16H20BrNOS
Molecular Weight354.31 g/mol
Exact Mass353.04
IUPAC NameN-[(4-bromothiophen-3-yl)-(3-propan-2-yloxyphenyl)methyl]ethanamine
SMILESCCNC(c1cccc(OC(C)C)c1)c1cscc1Br
InChIInChI=1S/C16H20BrNOS/c1-4-18-16(14-9-20-10-15(14)17)12-6-5-7-13(8-12)19-11(2)3/h5-11,16,18H,4H2,1-3H3
InChIKeyXKSAQDGBYCOFLR-UHFFFAOYSA-N
XLogP5.00
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 ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2-methylfuran-3-yl)-(3-propan-2-yloxyphenyl)methyl]ethanamine
CID 104790245
N-[(2-chlorofuran-3-yl)-(3-propan-2-yloxyphenyl)methyl]ethanamine
CID 106692753
N-[(3-bromo-4-fluorophenyl)-(4-bromothiophen-3-yl)methyl]ethanamine
CID 82810486
N-[(4-bromothiophen-3-yl)-(3,4-dichlorophenyl)methyl]ethanamine
CID 81491587
N-[(4-bromothiophen-3-yl)-(3-methoxy-4-methylphenyl)methyl]ethanamine
CID 105010666
N-[(3-chloro-4-methylthiophen-2-yl)-(3-propan-2-yloxyphenyl)methyl]ethanamine
CID 103406913
N-[(4-bromothiophen-3-yl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]ethanamine
CID 105010722
N-[(2-bromo-3-methylphenyl)-(3-ethoxyphenyl)methyl]ethanamine
CID 107985285
N-ethyl-3-methoxy-3-methyl-1-(3-propan-2-yloxyphenyl)butan-1-amine
CID 103028638
N-ethyl-3-methyl-1-(3-propan-2-yloxyphenyl)hexan-1-amine
CID 115845454
3-(ethylamino)-3-(3-propan-2-yloxyphenyl)propanamide
CID 65233677
1-(3-bromophenyl)-1-(4-bromothiophen-3-yl)-N-methylmethanamine
CID 79595205

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromothiophen-3-yl)-(3-propan-2-yloxyphenyl)methyl]ethanamine?
The IUPAC name of N-[(4-bromothiophen-3-yl)-(3-propan-2-yloxyphenyl)methyl]ethanamine (CID 105010681) is N-[(4-bromothiophen-3-yl)-(3-propan-2-yloxyphenyl)methyl]ethanamine.
What is the SMILES notation for N-[(4-bromothiophen-3-yl)-(3-propan-2-yloxyphenyl)methyl]ethanamine?
The canonical SMILES for N-[(4-bromothiophen-3-yl)-(3-propan-2-yloxyphenyl)methyl]ethanamine is CCNC(c1cccc(OC(C)C)c1)c1cscc1Br.
What is the InChIKey of N-[(4-bromothiophen-3-yl)-(3-propan-2-yloxyphenyl)methyl]ethanamine?
The InChIKey is XKSAQDGBYCOFLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrNOS/c1-4-18-16(14-9-20-10-15(14)17)12-6-5-7-13(8-12)19-11(2)3/h5-11,16,18H,4H2,1-3H3.
What are the key properties of N-[(4-bromothiophen-3-yl)-(3-propan-2-yloxyphenyl)methyl]ethanamine?
N-[(4-bromothiophen-3-yl)-(3-propan-2-yloxyphenyl)methyl]ethanamine has a molecular weight of 354.31 g/mol, XLogP of 5.00, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromothiophen-3-yl)-(3-propan-2-yloxyphenyl)methyl]ethanamine is sourced from PubChem (CID 105010681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).