2-(3-bromophenyl)-3-(2,3-dihydro-1-benzothiophen-2-yl)-N-methylpropan-1-amine

C18H20BrNS — CID 79430861

IUPAC2-(3-bromophenyl)-3-(2,3-dihydro-1-benzothiophen-2-yl)-N-methylpropan-1-amine
SMILESCNCC(CC1Cc2ccccc2S1)c1cccc(Br)c1
InChIInChI=1S/C18H20BrNS/c1-20-12-15(13-6-4-7-16(19)9-13)11-17-10-14-5-2-3-8-18(14)21-17/h2-9,15,17,20H,10-12H2,1H3
InChIKeyTWFJMVIEOJULOA-UHFFFAOYSA-N
MW362.34 g/mol
LogP4.86
Rot. Bonds5

About 2-(3-bromophenyl)-3-(2,3-dihydro-1-benzothiophen-2-yl)-N-methylpropan-1-amine

2-(3-bromophenyl)-3-(2,3-dihydro-1-benzothiophen-2-yl)-N-methylpropan-1-amine (PubChem CID 79430861) has the molecular formula C18H20BrNS and a molecular weight of 362.34 g/mol. Its IUPAC name is 2-(3-bromophenyl)-3-(2,3-dihydro-1-benzothiophen-2-yl)-N-methylpropan-1-amine.

Molecular Properties

Compound Name2-(3-bromophenyl)-3-(2,3-dihydro-1-benzothiophen-2-yl)-N-methylpropan-1-amine
PubChem CID79430861
Molecular FormulaC18H20BrNS
Molecular Weight362.34 g/mol
Exact Mass361.05
IUPAC Name2-(3-bromophenyl)-3-(2,3-dihydro-1-benzothiophen-2-yl)-N-methylpropan-1-amine
SMILESCNCC(CC1Cc2ccccc2S1)c1cccc(Br)c1
InChIInChI=1S/C18H20BrNS/c1-20-12-15(13-6-4-7-16(19)9-13)11-17-10-14-5-2-3-8-18(14)21-17/h2-9,15,17,20H,10-12H2,1H3
InChIKeyTWFJMVIEOJULOA-UHFFFAOYSA-N
XLogP4.86
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.34
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)-3-(2,3-dihydro-1-benzothiophen-2-yl)-N-methylpropan-1-amine?
The IUPAC name of 2-(3-bromophenyl)-3-(2,3-dihydro-1-benzothiophen-2-yl)-N-methylpropan-1-amine (CID 79430861) is 2-(3-bromophenyl)-3-(2,3-dihydro-1-benzothiophen-2-yl)-N-methylpropan-1-amine.
What is the SMILES notation for 2-(3-bromophenyl)-3-(2,3-dihydro-1-benzothiophen-2-yl)-N-methylpropan-1-amine?
The canonical SMILES for 2-(3-bromophenyl)-3-(2,3-dihydro-1-benzothiophen-2-yl)-N-methylpropan-1-amine is CNCC(CC1Cc2ccccc2S1)c1cccc(Br)c1.
What is the InChIKey of 2-(3-bromophenyl)-3-(2,3-dihydro-1-benzothiophen-2-yl)-N-methylpropan-1-amine?
The InChIKey is TWFJMVIEOJULOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrNS/c1-20-12-15(13-6-4-7-16(19)9-13)11-17-10-14-5-2-3-8-18(14)21-17/h2-9,15,17,20H,10-12H2,1H3.
What are the key properties of 2-(3-bromophenyl)-3-(2,3-dihydro-1-benzothiophen-2-yl)-N-methylpropan-1-amine?
2-(3-bromophenyl)-3-(2,3-dihydro-1-benzothiophen-2-yl)-N-methylpropan-1-amine has a molecular weight of 362.34 g/mol, XLogP of 4.86, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)-3-(2,3-dihydro-1-benzothiophen-2-yl)-N-methylpropan-1-amine is sourced from PubChem (CID 79430861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).