3-(9-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-amine

C13H20N2O — CID 84623732

IUPAC3-(9-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-amine
SMILESCc1cccc2c1OCCN(CCCN)C2
InChIInChI=1S/C13H20N2O/c1-11-4-2-5-12-10-15(7-3-6-14)8-9-16-13(11)12/h2,4-5H,3,6-10,14H2,1H3
InChIKeyKGGUZBHAIYWEAA-UHFFFAOYSA-N
MW220.32 g/mol
LogP1.54
Rot. Bonds3

About 3-(9-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-amine

3-(9-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-amine (PubChem CID 84623732) has the molecular formula C13H20N2O and a molecular weight of 220.32 g/mol. Its IUPAC name is 3-(9-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-amine.

Molecular Properties

Compound Name3-(9-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-amine
PubChem CID84623732
Molecular FormulaC13H20N2O
Molecular Weight220.32 g/mol
Exact Mass220.16
IUPAC Name3-(9-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-amine
SMILESCc1cccc2c1OCCN(CCCN)C2
InChIInChI=1S/C13H20N2O/c1-11-4-2-5-12-10-15(7-3-6-14)8-9-16-13(11)12/h2,4-5H,3,6-10,14H2,1H3
InChIKeyKGGUZBHAIYWEAA-UHFFFAOYSA-N
XLogP1.54
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.32
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(9-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-amine?
The IUPAC name of 3-(9-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-amine (CID 84623732) is 3-(9-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-amine.
What is the SMILES notation for 3-(9-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-amine?
The canonical SMILES for 3-(9-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-amine is Cc1cccc2c1OCCN(CCCN)C2.
What is the InChIKey of 3-(9-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-amine?
The InChIKey is KGGUZBHAIYWEAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O/c1-11-4-2-5-12-10-15(7-3-6-14)8-9-16-13(11)12/h2,4-5H,3,6-10,14H2,1H3.
What are the key properties of 3-(9-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-amine?
3-(9-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-amine has a molecular weight of 220.32 g/mol, XLogP of 1.54, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(9-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-amine is sourced from PubChem (CID 84623732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).