N-methyl-2-(4-methyl-5H-1,4-benzoxazepin-2-yl)ethanamine

C13H18N2O — CID 70353595

IUPACN-methyl-2-(4-methyl-5H-1,4-benzoxazepin-2-yl)ethanamine
SMILESCNCCC1=CN(C)Cc2ccccc2O1
InChIInChI=1S/C13H18N2O/c1-14-8-7-12-10-15(2)9-11-5-3-4-6-13(11)16-12/h3-6,10,14H,7-9H2,1-2H3
InChIKeyNQGZWJWBEQJKPY-UHFFFAOYSA-N
MW218.30 g/mol
LogP1.96
Rot. Bonds3

About N-methyl-2-(4-methyl-5H-1,4-benzoxazepin-2-yl)ethanamine

N-methyl-2-(4-methyl-5H-1,4-benzoxazepin-2-yl)ethanamine (PubChem CID 70353595) has the molecular formula C13H18N2O and a molecular weight of 218.30 g/mol. Its IUPAC name is N-methyl-2-(4-methyl-5H-1,4-benzoxazepin-2-yl)ethanamine.

Molecular Properties

Compound NameN-methyl-2-(4-methyl-5H-1,4-benzoxazepin-2-yl)ethanamine
PubChem CID70353595
Molecular FormulaC13H18N2O
Molecular Weight218.30 g/mol
Exact Mass218.14
IUPAC NameN-methyl-2-(4-methyl-5H-1,4-benzoxazepin-2-yl)ethanamine
SMILESCNCCC1=CN(C)Cc2ccccc2O1
InChIInChI=1S/C13H18N2O/c1-14-8-7-12-10-15(2)9-11-5-3-4-6-13(11)16-12/h3-6,10,14H,7-9H2,1-2H3
InChIKeyNQGZWJWBEQJKPY-UHFFFAOYSA-N
XLogP1.96
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-methyl-2-(4-methyl-5H-1,4-benzoxazepin-2-yl)ethanamine?
The IUPAC name of N-methyl-2-(4-methyl-5H-1,4-benzoxazepin-2-yl)ethanamine (CID 70353595) is N-methyl-2-(4-methyl-5H-1,4-benzoxazepin-2-yl)ethanamine.
What is the SMILES notation for N-methyl-2-(4-methyl-5H-1,4-benzoxazepin-2-yl)ethanamine?
The canonical SMILES for N-methyl-2-(4-methyl-5H-1,4-benzoxazepin-2-yl)ethanamine is CNCCC1=CN(C)Cc2ccccc2O1.
What is the InChIKey of N-methyl-2-(4-methyl-5H-1,4-benzoxazepin-2-yl)ethanamine?
The InChIKey is NQGZWJWBEQJKPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O/c1-14-8-7-12-10-15(2)9-11-5-3-4-6-13(11)16-12/h3-6,10,14H,7-9H2,1-2H3.
What are the key properties of N-methyl-2-(4-methyl-5H-1,4-benzoxazepin-2-yl)ethanamine?
N-methyl-2-(4-methyl-5H-1,4-benzoxazepin-2-yl)ethanamine has a molecular weight of 218.30 g/mol, XLogP of 1.96, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-(4-methyl-5H-1,4-benzoxazepin-2-yl)ethanamine is sourced from PubChem (CID 70353595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).