1-[(4-chlorophenyl)methyl]azepane;oxalic acid

C15H20ClNO4 — CID 23724162

IUPAC1-[(4-chlorophenyl)methyl]azepane;oxalic acid
SMILESClc1ccc(CN2CCCCCC2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C13H18ClN.C2H2O4/c14-13-7-5-12(6-8-13)11-15-9-3-1-2-4-10-15;3-1(4)2(5)6/h5-8H,1-4,9-11H2;(H,3,4)(H,5,6)
InChIKeyLZZBPYRUYWJBAG-UHFFFAOYSA-N
MW313.78 g/mol
LogP2.87
Rot. Bonds2

About 1-[(4-chlorophenyl)methyl]azepane;oxalic acid

1-[(4-chlorophenyl)methyl]azepane;oxalic acid (PubChem CID 23724162) has the molecular formula C15H20ClNO4 and a molecular weight of 313.78 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]azepane;oxalic acid.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]azepane;oxalic acid
PubChem CID23724162
Molecular FormulaC15H20ClNO4
Molecular Weight313.78 g/mol
Exact Mass313.11
IUPAC Name1-[(4-chlorophenyl)methyl]azepane;oxalic acid
SMILESClc1ccc(CN2CCCCCC2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C13H18ClN.C2H2O4/c14-13-7-5-12(6-8-13)11-15-9-3-1-2-4-10-15;3-1(4)2(5)6/h5-8H,1-4,9-11H2;(H,3,4)(H,5,6)
InChIKeyLZZBPYRUYWJBAG-UHFFFAOYSA-N
XLogP2.87
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.78
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[(4-chlorophenyl)methyl]azepane;oxalic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]azepane;oxalic acid?
The IUPAC name of 1-[(4-chlorophenyl)methyl]azepane;oxalic acid (CID 23724162) is 1-[(4-chlorophenyl)methyl]azepane;oxalic acid.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]azepane;oxalic acid?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]azepane;oxalic acid is Clc1ccc(CN2CCCCCC2)cc1.O=C(O)C(=O)O.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]azepane;oxalic acid?
The InChIKey is LZZBPYRUYWJBAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN.C2H2O4/c14-13-7-5-12(6-8-13)11-15-9-3-1-2-4-10-15;3-1(4)2(5)6/h5-8H,1-4,9-11H2;(H,3,4)(H,5,6).
What are the key properties of 1-[(4-chlorophenyl)methyl]azepane;oxalic acid?
1-[(4-chlorophenyl)methyl]azepane;oxalic acid has a molecular weight of 313.78 g/mol, XLogP of 2.87, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]azepane;oxalic acid is sourced from PubChem (CID 23724162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).