2-(3-chloro-11-methylbenzo[b][1]benzazepin-5-yl)ethanamine

C17H17ClN2 — CID 3068990

IUPAC2-(3-chloro-11-methylbenzo[b][1]benzazepin-5-yl)ethanamine
SMILESCN1c2ccccc2C=C(CCN)c2cc(Cl)ccc21
InChIInChI=1S/C17H17ClN2/c1-20-16-5-3-2-4-13(16)10-12(8-9-19)15-11-14(18)6-7-17(15)20/h2-7,10-11H,8-9,19H2,1H3
InChIKeyWVBDFLOBTAFISN-UHFFFAOYSA-N
MW284.79 g/mol
LogP4.31
Rot. Bonds2

About 2-(3-chloro-11-methylbenzo[b][1]benzazepin-5-yl)ethanamine

2-(3-chloro-11-methylbenzo[b][1]benzazepin-5-yl)ethanamine (PubChem CID 3068990) has the molecular formula C17H17ClN2 and a molecular weight of 284.79 g/mol. Its IUPAC name is 2-(3-chloro-11-methylbenzo[b][1]benzazepin-5-yl)ethanamine.

Molecular Properties

Compound Name2-(3-chloro-11-methylbenzo[b][1]benzazepin-5-yl)ethanamine
PubChem CID3068990
Molecular FormulaC17H17ClN2
Molecular Weight284.79 g/mol
Exact Mass284.11
IUPAC Name2-(3-chloro-11-methylbenzo[b][1]benzazepin-5-yl)ethanamine
SMILESCN1c2ccccc2C=C(CCN)c2cc(Cl)ccc21
InChIInChI=1S/C17H17ClN2/c1-20-16-5-3-2-4-13(16)10-12(8-9-19)15-11-14(18)6-7-17(15)20/h2-7,10-11H,8-9,19H2,1H3
InChIKeyWVBDFLOBTAFISN-UHFFFAOYSA-N
XLogP4.31
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.79
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-11-methylbenzo[b][1]benzazepin-5-yl)ethanamine?
The IUPAC name of 2-(3-chloro-11-methylbenzo[b][1]benzazepin-5-yl)ethanamine (CID 3068990) is 2-(3-chloro-11-methylbenzo[b][1]benzazepin-5-yl)ethanamine.
What is the SMILES notation for 2-(3-chloro-11-methylbenzo[b][1]benzazepin-5-yl)ethanamine?
The canonical SMILES for 2-(3-chloro-11-methylbenzo[b][1]benzazepin-5-yl)ethanamine is CN1c2ccccc2C=C(CCN)c2cc(Cl)ccc21.
What is the InChIKey of 2-(3-chloro-11-methylbenzo[b][1]benzazepin-5-yl)ethanamine?
The InChIKey is WVBDFLOBTAFISN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2/c1-20-16-5-3-2-4-13(16)10-12(8-9-19)15-11-14(18)6-7-17(15)20/h2-7,10-11H,8-9,19H2,1H3.
What are the key properties of 2-(3-chloro-11-methylbenzo[b][1]benzazepin-5-yl)ethanamine?
2-(3-chloro-11-methylbenzo[b][1]benzazepin-5-yl)ethanamine has a molecular weight of 284.79 g/mol, XLogP of 4.31, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-11-methylbenzo[b][1]benzazepin-5-yl)ethanamine is sourced from PubChem (CID 3068990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).