2-(4-bromo-5-methylthiophen-2-yl)-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethanamine

C17H21BrN2S — CID 102839177

IUPAC2-(4-bromo-5-methylthiophen-2-yl)-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethanamine
SMILESCc1sc(C(CN)N2CCCc3ccccc3C2)cc1Br
InChIInChI=1S/C17H21BrN2S/c1-12-15(18)9-17(21-12)16(10-19)20-8-4-7-13-5-2-3-6-14(13)11-20/h2-3,5-6,9,16H,4,7-8,10-11,19H2,1H3
InChIKeyWNFUDQAYCQCPGE-UHFFFAOYSA-N
MW365.34 g/mol
LogP4.27
Rot. Bonds3

About 2-(4-bromo-5-methylthiophen-2-yl)-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethanamine

2-(4-bromo-5-methylthiophen-2-yl)-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethanamine (PubChem CID 102839177) has the molecular formula C17H21BrN2S and a molecular weight of 365.34 g/mol. Its IUPAC name is 2-(4-bromo-5-methylthiophen-2-yl)-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethanamine.

Molecular Properties

Compound Name2-(4-bromo-5-methylthiophen-2-yl)-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethanamine
PubChem CID102839177
Molecular FormulaC17H21BrN2S
Molecular Weight365.34 g/mol
Exact Mass364.06
IUPAC Name2-(4-bromo-5-methylthiophen-2-yl)-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethanamine
SMILESCc1sc(C(CN)N2CCCc3ccccc3C2)cc1Br
InChIInChI=1S/C17H21BrN2S/c1-12-15(18)9-17(21-12)16(10-19)20-8-4-7-13-5-2-3-6-14(13)11-20/h2-3,5-6,9,16H,4,7-8,10-11,19H2,1H3
InChIKeyWNFUDQAYCQCPGE-UHFFFAOYSA-N
XLogP4.27
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.34
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(4-bromo-5-methylthiophen-2-yl)-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethanamine with MolForge

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Related Compounds

2-(azocan-1-yl)-2-(4-bromo-5-methylthiophen-2-yl)ethanamine
CID 102838255
2-(3-methylphenyl)-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethanamine
CID 63154718
2-(4-bromo-5-methylthiophen-2-yl)-2-(3,4-dimethoxypyrrolidin-1-yl)ethanamine
CID 103531970
2-(4,5-dibromofuran-2-yl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)ethanamine
CID 62084695
2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-fluoro-2-methylphenyl)ethanamine
CID 62136658
2-(4,5-dibromothiophen-2-yl)-2-piperidin-1-ylethanamine
CID 102838136
2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-(4-bromo-5-methylthiophen-2-yl)ethanamine
CID 102839817
2-(4-bromo-5-methylthiophen-2-yl)-2-(2,3-dimethylpiperidin-1-yl)ethanamine
CID 102839059
2-(3-ethylimidazol-4-yl)-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethanamine
CID 66134503
2-(5-bromofuran-2-yl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)ethanamine
CID 16796021
2-(4-butan-2-ylpiperazin-1-yl)-2-(4,5-dibromothiophen-2-yl)ethanamine
CID 102839099
2-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-amine
CID 16641863

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-5-methylthiophen-2-yl)-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethanamine?
The IUPAC name of 2-(4-bromo-5-methylthiophen-2-yl)-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethanamine (CID 102839177) is 2-(4-bromo-5-methylthiophen-2-yl)-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethanamine.
What is the SMILES notation for 2-(4-bromo-5-methylthiophen-2-yl)-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethanamine?
The canonical SMILES for 2-(4-bromo-5-methylthiophen-2-yl)-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethanamine is Cc1sc(C(CN)N2CCCc3ccccc3C2)cc1Br.
What is the InChIKey of 2-(4-bromo-5-methylthiophen-2-yl)-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethanamine?
The InChIKey is WNFUDQAYCQCPGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrN2S/c1-12-15(18)9-17(21-12)16(10-19)20-8-4-7-13-5-2-3-6-14(13)11-20/h2-3,5-6,9,16H,4,7-8,10-11,19H2,1H3.
What are the key properties of 2-(4-bromo-5-methylthiophen-2-yl)-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethanamine?
2-(4-bromo-5-methylthiophen-2-yl)-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethanamine has a molecular weight of 365.34 g/mol, XLogP of 4.27, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-5-methylthiophen-2-yl)-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethanamine is sourced from PubChem (CID 102839177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).