1-[4-bromo-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)phenyl]ethanamine

C18H21BrN2 — CID 82955235

IUPAC1-[4-bromo-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)phenyl]ethanamine
SMILESCC(N)c1ccc(Br)cc1N1CCCc2ccccc2C1
InChIInChI=1S/C18H21BrN2/c1-13(20)17-9-8-16(19)11-18(17)21-10-4-7-14-5-2-3-6-15(14)12-21/h2-3,5-6,8-9,11,13H,4,7,10,12,20H2,1H3
InChIKeyQHILKZPKQGFFNT-UHFFFAOYSA-N
MW345.28 g/mol
LogP4.42
Rot. Bonds2

About 1-[4-bromo-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)phenyl]ethanamine

1-[4-bromo-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)phenyl]ethanamine (PubChem CID 82955235) has the molecular formula C18H21BrN2 and a molecular weight of 345.28 g/mol. Its IUPAC name is 1-[4-bromo-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)phenyl]ethanamine.

Molecular Properties

Compound Name1-[4-bromo-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)phenyl]ethanamine
PubChem CID82955235
Molecular FormulaC18H21BrN2
Molecular Weight345.28 g/mol
Exact Mass344.09
IUPAC Name1-[4-bromo-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)phenyl]ethanamine
SMILESCC(N)c1ccc(Br)cc1N1CCCc2ccccc2C1
InChIInChI=1S/C18H21BrN2/c1-13(20)17-9-8-16(19)11-18(17)21-10-4-7-14-5-2-3-6-15(14)12-21/h2-3,5-6,8-9,11,13H,4,7,10,12,20H2,1H3
InChIKeyQHILKZPKQGFFNT-UHFFFAOYSA-N
XLogP4.42
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.28
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)phenyl]ethanamine?
The IUPAC name of 1-[4-bromo-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)phenyl]ethanamine (CID 82955235) is 1-[4-bromo-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)phenyl]ethanamine.
What is the SMILES notation for 1-[4-bromo-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)phenyl]ethanamine?
The canonical SMILES for 1-[4-bromo-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)phenyl]ethanamine is CC(N)c1ccc(Br)cc1N1CCCc2ccccc2C1.
What is the InChIKey of 1-[4-bromo-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)phenyl]ethanamine?
The InChIKey is QHILKZPKQGFFNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrN2/c1-13(20)17-9-8-16(19)11-18(17)21-10-4-7-14-5-2-3-6-15(14)12-21/h2-3,5-6,8-9,11,13H,4,7,10,12,20H2,1H3.
What are the key properties of 1-[4-bromo-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)phenyl]ethanamine?
1-[4-bromo-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)phenyl]ethanamine has a molecular weight of 345.28 g/mol, XLogP of 4.42, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)phenyl]ethanamine is sourced from PubChem (CID 82955235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).