1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3-(methylamino)propan-2-ol

C13H20N2O2 — CID 63189585

IUPAC1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3-(methylamino)propan-2-ol
SMILESCNCC(O)CN1CCOc2ccccc2C1
InChIInChI=1S/C13H20N2O2/c1-14-8-12(16)10-15-6-7-17-13-5-3-2-4-11(13)9-15/h2-5,12,14,16H,6-10H2,1H3
InChIKeyIFULMTDFGNCXTA-UHFFFAOYSA-N
MW236.31 g/mol
LogP0.46
Rot. Bonds4

About 1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3-(methylamino)propan-2-ol

1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3-(methylamino)propan-2-ol (PubChem CID 63189585) has the molecular formula C13H20N2O2 and a molecular weight of 236.31 g/mol. Its IUPAC name is 1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3-(methylamino)propan-2-ol.

Molecular Properties

Compound Name1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3-(methylamino)propan-2-ol
PubChem CID63189585
Molecular FormulaC13H20N2O2
Molecular Weight236.31 g/mol
Exact Mass236.15
IUPAC Name1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3-(methylamino)propan-2-ol
SMILESCNCC(O)CN1CCOc2ccccc2C1
InChIInChI=1S/C13H20N2O2/c1-14-8-12(16)10-15-6-7-17-13-5-3-2-4-11(13)9-15/h2-5,12,14,16H,6-10H2,1H3
InChIKeyIFULMTDFGNCXTA-UHFFFAOYSA-N
XLogP0.46
TPSA44.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3-(methylamino)propan-2-ol?
The IUPAC name of 1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3-(methylamino)propan-2-ol (CID 63189585) is 1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3-(methylamino)propan-2-ol.
What is the SMILES notation for 1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3-(methylamino)propan-2-ol?
The canonical SMILES for 1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3-(methylamino)propan-2-ol is CNCC(O)CN1CCOc2ccccc2C1.
What is the InChIKey of 1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3-(methylamino)propan-2-ol?
The InChIKey is IFULMTDFGNCXTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2/c1-14-8-12(16)10-15-6-7-17-13-5-3-2-4-11(13)9-15/h2-5,12,14,16H,6-10H2,1H3.
What are the key properties of 1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3-(methylamino)propan-2-ol?
1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3-(methylamino)propan-2-ol has a molecular weight of 236.31 g/mol, XLogP of 0.46, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3-(methylamino)propan-2-ol is sourced from PubChem (CID 63189585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).