N-ethyl-N-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-ylmethyl)ethanamine

C14H22N2O — CID 86820607

IUPACN-ethyl-N-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-ylmethyl)ethanamine
SMILESCCN(CC)Cc1ccc2c(c1)CNCCO2
InChIInChI=1S/C14H22N2O/c1-3-16(4-2)11-12-5-6-14-13(9-12)10-15-7-8-17-14/h5-6,9,15H,3-4,7-8,10-11H2,1-2H3
InChIKeyFHAKZDSQVGUYIL-UHFFFAOYSA-N
MW234.34 g/mol
LogP2.01
Rot. Bonds4

About N-ethyl-N-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-ylmethyl)ethanamine

N-ethyl-N-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-ylmethyl)ethanamine (PubChem CID 86820607) has the molecular formula C14H22N2O and a molecular weight of 234.34 g/mol. Its IUPAC name is N-ethyl-N-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-ylmethyl)ethanamine.

Molecular Properties

Compound NameN-ethyl-N-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-ylmethyl)ethanamine
PubChem CID86820607
Molecular FormulaC14H22N2O
Molecular Weight234.34 g/mol
Exact Mass234.17
IUPAC NameN-ethyl-N-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-ylmethyl)ethanamine
SMILESCCN(CC)Cc1ccc2c(c1)CNCCO2
InChIInChI=1S/C14H22N2O/c1-3-16(4-2)11-12-5-6-14-13(9-12)10-15-7-8-17-14/h5-6,9,15H,3-4,7-8,10-11H2,1-2H3
InChIKeyFHAKZDSQVGUYIL-UHFFFAOYSA-N
XLogP2.01
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-ylmethyl)ethanamine?
The IUPAC name of N-ethyl-N-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-ylmethyl)ethanamine (CID 86820607) is N-ethyl-N-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-ylmethyl)ethanamine.
What is the SMILES notation for N-ethyl-N-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-ylmethyl)ethanamine?
The canonical SMILES for N-ethyl-N-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-ylmethyl)ethanamine is CCN(CC)Cc1ccc2c(c1)CNCCO2.
What is the InChIKey of N-ethyl-N-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-ylmethyl)ethanamine?
The InChIKey is FHAKZDSQVGUYIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O/c1-3-16(4-2)11-12-5-6-14-13(9-12)10-15-7-8-17-14/h5-6,9,15H,3-4,7-8,10-11H2,1-2H3.
What are the key properties of N-ethyl-N-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-ylmethyl)ethanamine?
N-ethyl-N-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-ylmethyl)ethanamine has a molecular weight of 234.34 g/mol, XLogP of 2.01, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-ylmethyl)ethanamine is sourced from PubChem (CID 86820607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).