3-[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)methyl]benzonitrile

C18H18N2O2 — CID 119110773

IUPAC3-[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)methyl]benzonitrile
SMILESN#Cc1cccc(CNCc2ccc3c(c2)OCCCO3)c1
InChIInChI=1S/C18H18N2O2/c19-11-14-3-1-4-15(9-14)12-20-13-16-5-6-17-18(10-16)22-8-2-7-21-17/h1,3-6,9-10,20H,2,7-8,12-13H2
InChIKeyHJQIMPPLXVHITD-UHFFFAOYSA-N
MW294.35 g/mol
LogP3.01
Rot. Bonds4

About 3-[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)methyl]benzonitrile

3-[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)methyl]benzonitrile (PubChem CID 119110773) has the molecular formula C18H18N2O2 and a molecular weight of 294.35 g/mol. Its IUPAC name is 3-[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)methyl]benzonitrile.

Molecular Properties

Compound Name3-[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)methyl]benzonitrile
PubChem CID119110773
Molecular FormulaC18H18N2O2
Molecular Weight294.35 g/mol
Exact Mass294.14
IUPAC Name3-[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)methyl]benzonitrile
SMILESN#Cc1cccc(CNCc2ccc3c(c2)OCCCO3)c1
InChIInChI=1S/C18H18N2O2/c19-11-14-3-1-4-15(9-14)12-20-13-16-5-6-17-18(10-16)22-8-2-7-21-17/h1,3-6,9-10,20H,2,7-8,12-13H2
InChIKeyHJQIMPPLXVHITD-UHFFFAOYSA-N
XLogP3.01
TPSA54.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)methyl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]methyl]benzonitrile
CID 43824545
4-[(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)methyl]benzonitrile
CID 28643577
1-(4-bromophenyl)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)methanamine
CID 60870879
N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)methanediamine
CID 115225690
1-(3-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)methanamine
CID 28643591
4-[(1,3-benzodioxol-5-ylmethylamino)methyl]-3-chlorobenzonitrile
CID 102664489
4-[(1,3-benzodioxol-5-ylmethylamino)methyl]-3-methylbenzonitrile
CID 114480280
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)acetaldehyde
CID 115222892
3-[[(3,4-dimethylphenyl)methylamino]methyl]benzonitrile
CID 54936274
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(methoxymethyl)methanamine
CID 115258498
1-cyclopropyl-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)methanamine
CID 60870105
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methylpropan-1-amine
CID 58080614

Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)methyl]benzonitrile?
The IUPAC name of 3-[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)methyl]benzonitrile (CID 119110773) is 3-[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)methyl]benzonitrile.
What is the SMILES notation for 3-[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)methyl]benzonitrile?
The canonical SMILES for 3-[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)methyl]benzonitrile is N#Cc1cccc(CNCc2ccc3c(c2)OCCCO3)c1.
What is the InChIKey of 3-[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)methyl]benzonitrile?
The InChIKey is HJQIMPPLXVHITD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O2/c19-11-14-3-1-4-15(9-14)12-20-13-16-5-6-17-18(10-16)22-8-2-7-21-17/h1,3-6,9-10,20H,2,7-8,12-13H2.
What are the key properties of 3-[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)methyl]benzonitrile?
3-[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)methyl]benzonitrile has a molecular weight of 294.35 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)methyl]benzonitrile is sourced from PubChem (CID 119110773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).