3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pentanenitrile

C14H18N2O — CID 55159835

IUPAC3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pentanenitrile
SMILESCCC(CC#N)N1CCOc2ccccc2C1
InChIInChI=1S/C14H18N2O/c1-2-13(7-8-15)16-9-10-17-14-6-4-3-5-12(14)11-16/h3-6,13H,2,7,9-11H2,1H3
InChIKeyOEGHAKMNQAJEOY-UHFFFAOYSA-N
MW230.31 g/mol
LogP2.57
Rot. Bonds3

About 3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pentanenitrile

3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pentanenitrile (PubChem CID 55159835) has the molecular formula C14H18N2O and a molecular weight of 230.31 g/mol. Its IUPAC name is 3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pentanenitrile.

Molecular Properties

Compound Name3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pentanenitrile
PubChem CID55159835
Molecular FormulaC14H18N2O
Molecular Weight230.31 g/mol
Exact Mass230.14
IUPAC Name3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pentanenitrile
SMILESCCC(CC#N)N1CCOc2ccccc2C1
InChIInChI=1S/C14H18N2O/c1-2-13(7-8-15)16-9-10-17-14-6-4-3-5-12(14)11-16/h3-6,13H,2,7,9-11H2,1H3
InChIKeyOEGHAKMNQAJEOY-UHFFFAOYSA-N
XLogP2.57
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-tert-butyl-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)butan-1-amine
CID 63193003
4-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine
CID 59897847
4-[1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propyl]phenol
CID 82962513
2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-4,4-dimethoxybutan-1-amine
CID 66270707
2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-methyl-2-phenylethanamine
CID 63193002
N-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propyl]ethanesulfonamide
CID 131930702
4-propyl-3,5-dihydro-2H-1,4-benzoxazepine
CID 121184859
N-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propyl]-2-methylpropan-2-amine
CID 63192958
N-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propyl]pentan-1-amine
CID 63193314
N-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propyl]cyclopropanamine
CID 63192957
2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-(5-methylfuran-2-yl)ethanamine
CID 63189580
4-[(2S)-1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]-3,5-dihydro-2H-1,4-benzoxazepine
CID 164635188

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pentanenitrile?
The IUPAC name of 3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pentanenitrile (CID 55159835) is 3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pentanenitrile.
What is the SMILES notation for 3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pentanenitrile?
The canonical SMILES for 3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pentanenitrile is CCC(CC#N)N1CCOc2ccccc2C1.
What is the InChIKey of 3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pentanenitrile?
The InChIKey is OEGHAKMNQAJEOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O/c1-2-13(7-8-15)16-9-10-17-14-6-4-3-5-12(14)11-16/h3-6,13H,2,7,9-11H2,1H3.
What are the key properties of 3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pentanenitrile?
3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pentanenitrile has a molecular weight of 230.31 g/mol, XLogP of 2.57, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pentanenitrile is sourced from PubChem (CID 55159835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).