8,9-dichloro-2,3,4,5-tetrahydro-1-benzoxepin-5-amine;hydrochloride

Name: 8,9-dichloro-2,3,4,5-tetrahydro-1-benzoxepin-5-amine;hydrochloride — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₁₀H₁₂Cl₃NO — CID 155821717

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

IUPAC8,9-dichloro-2,3,4,5-tetrahydro-1-benzoxepin-5-amine;hydrochloride

SMILESCl.NC1CCCOc2c1ccc(Cl)c2Cl

InChIInChI=1S/C10H11Cl2NO.ClH/c11-7-4-3-6-8(13)2-1-5-14-10(6)9(7)12;/h3-4,8H,1-2,5,13H2;1H

InChIKeyNFJDCTQJHMYFBN-UHFFFAOYSA-N

MW268.57 g/mol

LogP3.59

Rot. Bonds

About 8,9-dichloro-2,3,4,5-tetrahydro-1-benzoxepin-5-amine;hydrochloride

8,9-dichloro-2,3,4,5-tetrahydro-1-benzoxepin-5-amine;hydrochloride (PubChem CID 155821717) has the molecular formula C₁₀H₁₂Cl₃NO and a molecular weight of 268.57 g/mol. Its IUPAC name is 8,9-dichloro-2,3,4,5-tetrahydro-1-benzoxepin-5-amine;hydrochloride.

Molecular Properties

Compound Name	8,9-dichloro-2,3,4,5-tetrahydro-1-benzoxepin-5-amine;hydrochloride
PubChem CID	155821717
Molecular Formula	C₁₀H₁₂Cl₃NO
Molecular Weight	268.57 g/mol
Exact Mass	267.00
IUPAC Name	8,9-dichloro-2,3,4,5-tetrahydro-1-benzoxepin-5-amine;hydrochloride
SMILES	Cl.NC1CCCOc2c1ccc(Cl)c2Cl
InChI	InChI=1S/C10H11Cl2NO.ClH/c11-7-4-3-6-8(13)2-1-5-14-10(6)9(7)12;/h3-4,8H,1-2,5,13H2;1H
InChIKey	NFJDCTQJHMYFBN-UHFFFAOYSA-N
XLogP	3.59
TPSA	35.25 Å²
H-Bond Donors	1
H-Bond Acceptors	2
Rotatable Bonds
Heavy Atoms	15
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	268.57
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 8,9-dichloro-2,3,4,5-tetrahydro-1-benzoxepin-5-amine;hydrochloride?

The IUPAC name of 8,9-dichloro-2,3,4,5-tetrahydro-1-benzoxepin-5-amine;hydrochloride (CID 155821717) is 8,9-dichloro-2,3,4,5-tetrahydro-1-benzoxepin-5-amine;hydrochloride.

What is the SMILES notation for 8,9-dichloro-2,3,4,5-tetrahydro-1-benzoxepin-5-amine;hydrochloride?

The canonical SMILES for 8,9-dichloro-2,3,4,5-tetrahydro-1-benzoxepin-5-amine;hydrochloride is Cl.NC1CCCOc2c1ccc(Cl)c2Cl.

What is the InChIKey of 8,9-dichloro-2,3,4,5-tetrahydro-1-benzoxepin-5-amine;hydrochloride?

The InChIKey is NFJDCTQJHMYFBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11Cl2NO.ClH/c11-7-4-3-6-8(13)2-1-5-14-10(6)9(7)12;/h3-4,8H,1-2,5,13H2;1H.

What are the key properties of 8,9-dichloro-2,3,4,5-tetrahydro-1-benzoxepin-5-amine;hydrochloride?

8,9-dichloro-2,3,4,5-tetrahydro-1-benzoxepin-5-amine;hydrochloride has a molecular weight of 268.57 g/mol, XLogP of 3.59, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 8,9-dichloro-2,3,4,5-tetrahydro-1-benzoxepin-5-amine;hydrochloride is sourced from PubChem (CID 155821717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 155821717 — identifiers, structure, computed properties (public domain)

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