8-(2-aminoethoxy)-2-methyl-4,5-dihydro-3H-2-benzazepin-1-one

C13H18N2O2 — CID 83853207

IUPAC8-(2-aminoethoxy)-2-methyl-4,5-dihydro-3H-2-benzazepin-1-one
SMILESCN1CCCc2ccc(OCCN)cc2C1=O
InChIInChI=1S/C13H18N2O2/c1-15-7-2-3-10-4-5-11(17-8-6-14)9-12(10)13(15)16/h4-5,9H,2-3,6-8,14H2,1H3
InChIKeyVSJWVDNTRNFCEJ-UHFFFAOYSA-N
MW234.30 g/mol
LogP1.04
Rot. Bonds3

About 8-(2-aminoethoxy)-2-methyl-4,5-dihydro-3H-2-benzazepin-1-one

8-(2-aminoethoxy)-2-methyl-4,5-dihydro-3H-2-benzazepin-1-one (PubChem CID 83853207) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is 8-(2-aminoethoxy)-2-methyl-4,5-dihydro-3H-2-benzazepin-1-one.

Molecular Properties

Compound Name8-(2-aminoethoxy)-2-methyl-4,5-dihydro-3H-2-benzazepin-1-one
PubChem CID83853207
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC Name8-(2-aminoethoxy)-2-methyl-4,5-dihydro-3H-2-benzazepin-1-one
SMILESCN1CCCc2ccc(OCCN)cc2C1=O
InChIInChI=1S/C13H18N2O2/c1-15-7-2-3-10-4-5-11(17-8-6-14)9-12(10)13(15)16/h4-5,9H,2-3,6-8,14H2,1H3
InChIKeyVSJWVDNTRNFCEJ-UHFFFAOYSA-N
XLogP1.04
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-(2-aminoethoxy)-2-methyl-4,5-dihydro-3H-2-benzazepin-1-one?
The IUPAC name of 8-(2-aminoethoxy)-2-methyl-4,5-dihydro-3H-2-benzazepin-1-one (CID 83853207) is 8-(2-aminoethoxy)-2-methyl-4,5-dihydro-3H-2-benzazepin-1-one.
What is the SMILES notation for 8-(2-aminoethoxy)-2-methyl-4,5-dihydro-3H-2-benzazepin-1-one?
The canonical SMILES for 8-(2-aminoethoxy)-2-methyl-4,5-dihydro-3H-2-benzazepin-1-one is CN1CCCc2ccc(OCCN)cc2C1=O.
What is the InChIKey of 8-(2-aminoethoxy)-2-methyl-4,5-dihydro-3H-2-benzazepin-1-one?
The InChIKey is VSJWVDNTRNFCEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2/c1-15-7-2-3-10-4-5-11(17-8-6-14)9-12(10)13(15)16/h4-5,9H,2-3,6-8,14H2,1H3.
What are the key properties of 8-(2-aminoethoxy)-2-methyl-4,5-dihydro-3H-2-benzazepin-1-one?
8-(2-aminoethoxy)-2-methyl-4,5-dihydro-3H-2-benzazepin-1-one has a molecular weight of 234.30 g/mol, XLogP of 1.04, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-aminoethoxy)-2-methyl-4,5-dihydro-3H-2-benzazepin-1-one is sourced from PubChem (CID 83853207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).