2-[3-chloro-2-(chloromethyl)phenyl]-1,3,4,5-tetrahydro-2-benzazepine

C17H17Cl2N — CID 63567476

IUPAC2-[3-chloro-2-(chloromethyl)phenyl]-1,3,4,5-tetrahydro-2-benzazepine
SMILESClCc1c(Cl)cccc1N1CCCc2ccccc2C1
InChIInChI=1S/C17H17Cl2N/c18-11-15-16(19)8-3-9-17(15)20-10-4-7-13-5-1-2-6-14(13)12-20/h1-3,5-6,8-9H,4,7,10-12H2
InChIKeyGVZOTYOPTIALHH-UHFFFAOYSA-N
MW306.24 g/mol
LogP5.03
Rot. Bonds2

About 2-[3-chloro-2-(chloromethyl)phenyl]-1,3,4,5-tetrahydro-2-benzazepine

2-[3-chloro-2-(chloromethyl)phenyl]-1,3,4,5-tetrahydro-2-benzazepine (PubChem CID 63567476) has the molecular formula C17H17Cl2N and a molecular weight of 306.24 g/mol. Its IUPAC name is 2-[3-chloro-2-(chloromethyl)phenyl]-1,3,4,5-tetrahydro-2-benzazepine.

Molecular Properties

Compound Name2-[3-chloro-2-(chloromethyl)phenyl]-1,3,4,5-tetrahydro-2-benzazepine
PubChem CID63567476
Molecular FormulaC17H17Cl2N
Molecular Weight306.24 g/mol
Exact Mass305.07
IUPAC Name2-[3-chloro-2-(chloromethyl)phenyl]-1,3,4,5-tetrahydro-2-benzazepine
SMILESClCc1c(Cl)cccc1N1CCCc2ccccc2C1
InChIInChI=1S/C17H17Cl2N/c18-11-15-16(19)8-3-9-17(15)20-10-4-7-13-5-1-2-6-14(13)12-20/h1-3,5-6,8-9H,4,7,10-12H2
InChIKeyGVZOTYOPTIALHH-UHFFFAOYSA-N
XLogP5.03
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.24
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-2-(chloromethyl)phenyl]-1,3,4,5-tetrahydro-2-benzazepine?
The IUPAC name of 2-[3-chloro-2-(chloromethyl)phenyl]-1,3,4,5-tetrahydro-2-benzazepine (CID 63567476) is 2-[3-chloro-2-(chloromethyl)phenyl]-1,3,4,5-tetrahydro-2-benzazepine.
What is the SMILES notation for 2-[3-chloro-2-(chloromethyl)phenyl]-1,3,4,5-tetrahydro-2-benzazepine?
The canonical SMILES for 2-[3-chloro-2-(chloromethyl)phenyl]-1,3,4,5-tetrahydro-2-benzazepine is ClCc1c(Cl)cccc1N1CCCc2ccccc2C1.
What is the InChIKey of 2-[3-chloro-2-(chloromethyl)phenyl]-1,3,4,5-tetrahydro-2-benzazepine?
The InChIKey is GVZOTYOPTIALHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Cl2N/c18-11-15-16(19)8-3-9-17(15)20-10-4-7-13-5-1-2-6-14(13)12-20/h1-3,5-6,8-9H,4,7,10-12H2.
What are the key properties of 2-[3-chloro-2-(chloromethyl)phenyl]-1,3,4,5-tetrahydro-2-benzazepine?
2-[3-chloro-2-(chloromethyl)phenyl]-1,3,4,5-tetrahydro-2-benzazepine has a molecular weight of 306.24 g/mol, XLogP of 5.03, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-2-(chloromethyl)phenyl]-1,3,4,5-tetrahydro-2-benzazepine is sourced from PubChem (CID 63567476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).