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

C17H17Cl2N — CID 81151554

IUPAC3-[2-chloro-4-(chloromethyl)phenyl]-1,2,4,5-tetrahydro-3-benzazepine
SMILESClCc1ccc(N2CCc3ccccc3CC2)c(Cl)c1
InChIInChI=1S/C17H17Cl2N/c18-12-13-5-6-17(16(19)11-13)20-9-7-14-3-1-2-4-15(14)8-10-20/h1-6,11H,7-10,12H2
InChIKeyZVOQYMUCSGUKJE-UHFFFAOYSA-N
MW306.24 g/mol
LogP4.68
Rot. Bonds2

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

3-[2-chloro-4-(chloromethyl)phenyl]-1,2,4,5-tetrahydro-3-benzazepine (PubChem CID 81151554) has the molecular formula C17H17Cl2N and a molecular weight of 306.24 g/mol. Its IUPAC name is 3-[2-chloro-4-(chloromethyl)phenyl]-1,2,4,5-tetrahydro-3-benzazepine.

Molecular Properties

Compound Name3-[2-chloro-4-(chloromethyl)phenyl]-1,2,4,5-tetrahydro-3-benzazepine
PubChem CID81151554
Molecular FormulaC17H17Cl2N
Molecular Weight306.24 g/mol
Exact Mass305.07
IUPAC Name3-[2-chloro-4-(chloromethyl)phenyl]-1,2,4,5-tetrahydro-3-benzazepine
SMILESClCc1ccc(N2CCc3ccccc3CC2)c(Cl)c1
InChIInChI=1S/C17H17Cl2N/c18-12-13-5-6-17(16(19)11-13)20-9-7-14-3-1-2-4-15(14)8-10-20/h1-6,11H,7-10,12H2
InChIKeyZVOQYMUCSGUKJE-UHFFFAOYSA-N
XLogP4.68
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.24
LogP ≤ 54.68
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 3-[2-chloro-4-(chloromethyl)phenyl]-1,2,4,5-tetrahydro-3-benzazepine?
The IUPAC name of 3-[2-chloro-4-(chloromethyl)phenyl]-1,2,4,5-tetrahydro-3-benzazepine (CID 81151554) is 3-[2-chloro-4-(chloromethyl)phenyl]-1,2,4,5-tetrahydro-3-benzazepine.
What is the SMILES notation for 3-[2-chloro-4-(chloromethyl)phenyl]-1,2,4,5-tetrahydro-3-benzazepine?
The canonical SMILES for 3-[2-chloro-4-(chloromethyl)phenyl]-1,2,4,5-tetrahydro-3-benzazepine is ClCc1ccc(N2CCc3ccccc3CC2)c(Cl)c1.
What is the InChIKey of 3-[2-chloro-4-(chloromethyl)phenyl]-1,2,4,5-tetrahydro-3-benzazepine?
The InChIKey is ZVOQYMUCSGUKJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Cl2N/c18-12-13-5-6-17(16(19)11-13)20-9-7-14-3-1-2-4-15(14)8-10-20/h1-6,11H,7-10,12H2.
What are the key properties of 3-[2-chloro-4-(chloromethyl)phenyl]-1,2,4,5-tetrahydro-3-benzazepine?
3-[2-chloro-4-(chloromethyl)phenyl]-1,2,4,5-tetrahydro-3-benzazepine has a molecular weight of 306.24 g/mol, XLogP of 4.68, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-chloro-4-(chloromethyl)phenyl]-1,2,4,5-tetrahydro-3-benzazepine is sourced from PubChem (CID 81151554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).