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

C17H17Cl2N — CID 81152279

IUPAC1-[2-chloro-4-(chloromethyl)phenyl]-2,3,4,5-tetrahydro-1-benzazepine
SMILESClCc1ccc(N2CCCCc3ccccc32)c(Cl)c1
InChIInChI=1S/C17H17Cl2N/c18-12-13-8-9-17(15(19)11-13)20-10-4-3-6-14-5-1-2-7-16(14)20/h1-2,5,7-9,11H,3-4,6,10,12H2
InChIKeyVKNUCEHCEGUGEO-UHFFFAOYSA-N
MW306.24 g/mol
LogP5.55
Rot. Bonds2

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

1-[2-chloro-4-(chloromethyl)phenyl]-2,3,4,5-tetrahydro-1-benzazepine (PubChem CID 81152279) has the molecular formula C17H17Cl2N and a molecular weight of 306.24 g/mol. Its IUPAC name is 1-[2-chloro-4-(chloromethyl)phenyl]-2,3,4,5-tetrahydro-1-benzazepine.

Molecular Properties

Compound Name1-[2-chloro-4-(chloromethyl)phenyl]-2,3,4,5-tetrahydro-1-benzazepine
PubChem CID81152279
Molecular FormulaC17H17Cl2N
Molecular Weight306.24 g/mol
Exact Mass305.07
IUPAC Name1-[2-chloro-4-(chloromethyl)phenyl]-2,3,4,5-tetrahydro-1-benzazepine
SMILESClCc1ccc(N2CCCCc3ccccc32)c(Cl)c1
InChIInChI=1S/C17H17Cl2N/c18-12-13-8-9-17(15(19)11-13)20-10-4-3-6-14-5-1-2-7-16(14)20/h1-2,5,7-9,11H,3-4,6,10,12H2
InChIKeyVKNUCEHCEGUGEO-UHFFFAOYSA-N
XLogP5.55
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 ≤ 55.55
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 1-[2-chloro-4-(chloromethyl)phenyl]-2,3,4,5-tetrahydro-1-benzazepine?
The IUPAC name of 1-[2-chloro-4-(chloromethyl)phenyl]-2,3,4,5-tetrahydro-1-benzazepine (CID 81152279) is 1-[2-chloro-4-(chloromethyl)phenyl]-2,3,4,5-tetrahydro-1-benzazepine.
What is the SMILES notation for 1-[2-chloro-4-(chloromethyl)phenyl]-2,3,4,5-tetrahydro-1-benzazepine?
The canonical SMILES for 1-[2-chloro-4-(chloromethyl)phenyl]-2,3,4,5-tetrahydro-1-benzazepine is ClCc1ccc(N2CCCCc3ccccc32)c(Cl)c1.
What is the InChIKey of 1-[2-chloro-4-(chloromethyl)phenyl]-2,3,4,5-tetrahydro-1-benzazepine?
The InChIKey is VKNUCEHCEGUGEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Cl2N/c18-12-13-8-9-17(15(19)11-13)20-10-4-3-6-14-5-1-2-7-16(14)20/h1-2,5,7-9,11H,3-4,6,10,12H2.
What are the key properties of 1-[2-chloro-4-(chloromethyl)phenyl]-2,3,4,5-tetrahydro-1-benzazepine?
1-[2-chloro-4-(chloromethyl)phenyl]-2,3,4,5-tetrahydro-1-benzazepine has a molecular weight of 306.24 g/mol, XLogP of 5.55, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-4-(chloromethyl)phenyl]-2,3,4,5-tetrahydro-1-benzazepine is sourced from PubChem (CID 81152279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).