1-[(2-methoxyphenyl)methyl]azepane;oxalic acid

C16H23NO5 — CID 23724187

IUPAC1-[(2-methoxyphenyl)methyl]azepane;oxalic acid
SMILESCOc1ccccc1CN1CCCCCC1.O=C(O)C(=O)O
InChIInChI=1S/C14H21NO.C2H2O4/c1-16-14-9-5-4-8-13(14)12-15-10-6-2-3-7-11-15;3-1(4)2(5)6/h4-5,8-9H,2-3,6-7,10-12H2,1H3;(H,3,4)(H,5,6)
InChIKeyJCWDGSQBELYYBI-UHFFFAOYSA-N
MW309.36 g/mol
LogP2.23
Rot. Bonds3

About 1-[(2-methoxyphenyl)methyl]azepane;oxalic acid

1-[(2-methoxyphenyl)methyl]azepane;oxalic acid (PubChem CID 23724187) has the molecular formula C16H23NO5 and a molecular weight of 309.36 g/mol. Its IUPAC name is 1-[(2-methoxyphenyl)methyl]azepane;oxalic acid.

Molecular Properties

Compound Name1-[(2-methoxyphenyl)methyl]azepane;oxalic acid
PubChem CID23724187
Molecular FormulaC16H23NO5
Molecular Weight309.36 g/mol
Exact Mass309.16
IUPAC Name1-[(2-methoxyphenyl)methyl]azepane;oxalic acid
SMILESCOc1ccccc1CN1CCCCCC1.O=C(O)C(=O)O
InChIInChI=1S/C14H21NO.C2H2O4/c1-16-14-9-5-4-8-13(14)12-15-10-6-2-3-7-11-15;3-1(4)2(5)6/h4-5,8-9H,2-3,6-7,10-12H2,1H3;(H,3,4)(H,5,6)
InChIKeyJCWDGSQBELYYBI-UHFFFAOYSA-N
XLogP2.23
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.36
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-methoxyphenyl)methyl]azepane;oxalic acid?
The IUPAC name of 1-[(2-methoxyphenyl)methyl]azepane;oxalic acid (CID 23724187) is 1-[(2-methoxyphenyl)methyl]azepane;oxalic acid.
What is the SMILES notation for 1-[(2-methoxyphenyl)methyl]azepane;oxalic acid?
The canonical SMILES for 1-[(2-methoxyphenyl)methyl]azepane;oxalic acid is COc1ccccc1CN1CCCCCC1.O=C(O)C(=O)O.
What is the InChIKey of 1-[(2-methoxyphenyl)methyl]azepane;oxalic acid?
The InChIKey is JCWDGSQBELYYBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO.C2H2O4/c1-16-14-9-5-4-8-13(14)12-15-10-6-2-3-7-11-15;3-1(4)2(5)6/h4-5,8-9H,2-3,6-7,10-12H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 1-[(2-methoxyphenyl)methyl]azepane;oxalic acid?
1-[(2-methoxyphenyl)methyl]azepane;oxalic acid has a molecular weight of 309.36 g/mol, XLogP of 2.23, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methoxyphenyl)methyl]azepane;oxalic acid is sourced from PubChem (CID 23724187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).