1-(dimethylamino)-2-(4-ethyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)propan-2-ol

C16H26N2O2 — CID 126464373

IUPAC1-(dimethylamino)-2-(4-ethyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)propan-2-ol
SMILESCCN1CCOc2ccc(C(C)(O)CN(C)C)cc2C1
InChIInChI=1S/C16H26N2O2/c1-5-18-8-9-20-15-7-6-14(10-13(15)11-18)16(2,19)12-17(3)4/h6-7,10,19H,5,8-9,11-12H2,1-4H3
InChIKeyMBFLYKJMGQEDFV-UHFFFAOYSA-N
MW278.40 g/mol
LogP1.67
Rot. Bonds4

About 1-(dimethylamino)-2-(4-ethyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)propan-2-ol

1-(dimethylamino)-2-(4-ethyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)propan-2-ol (PubChem CID 126464373) has the molecular formula C16H26N2O2 and a molecular weight of 278.40 g/mol. Its IUPAC name is 1-(dimethylamino)-2-(4-ethyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)propan-2-ol.

Molecular Properties

Compound Name1-(dimethylamino)-2-(4-ethyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)propan-2-ol
PubChem CID126464373
Molecular FormulaC16H26N2O2
Molecular Weight278.40 g/mol
Exact Mass278.20
IUPAC Name1-(dimethylamino)-2-(4-ethyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)propan-2-ol
SMILESCCN1CCOc2ccc(C(C)(O)CN(C)C)cc2C1
InChIInChI=1S/C16H26N2O2/c1-5-18-8-9-20-15-7-6-14(10-13(15)11-18)16(2,19)12-17(3)4/h6-7,10,19H,5,8-9,11-12H2,1-4H3
InChIKeyMBFLYKJMGQEDFV-UHFFFAOYSA-N
XLogP1.67
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.40
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(dimethylamino)-2-(4-ethyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)propan-2-ol?
The IUPAC name of 1-(dimethylamino)-2-(4-ethyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)propan-2-ol (CID 126464373) is 1-(dimethylamino)-2-(4-ethyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)propan-2-ol.
What is the SMILES notation for 1-(dimethylamino)-2-(4-ethyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)propan-2-ol?
The canonical SMILES for 1-(dimethylamino)-2-(4-ethyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)propan-2-ol is CCN1CCOc2ccc(C(C)(O)CN(C)C)cc2C1.
What is the InChIKey of 1-(dimethylamino)-2-(4-ethyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)propan-2-ol?
The InChIKey is MBFLYKJMGQEDFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O2/c1-5-18-8-9-20-15-7-6-14(10-13(15)11-18)16(2,19)12-17(3)4/h6-7,10,19H,5,8-9,11-12H2,1-4H3.
What are the key properties of 1-(dimethylamino)-2-(4-ethyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)propan-2-ol?
1-(dimethylamino)-2-(4-ethyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)propan-2-ol has a molecular weight of 278.40 g/mol, XLogP of 1.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(dimethylamino)-2-(4-ethyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)propan-2-ol is sourced from PubChem (CID 126464373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).