2-[(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)methyl]butanenitrile

C14H18N2O2 — CID 115253758

IUPAC2-[(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)methyl]butanenitrile
SMILESCCC(C#N)CNCc1ccc2c(c1)OCCO2
InChIInChI=1S/C14H18N2O2/c1-2-11(8-15)9-16-10-12-3-4-13-14(7-12)18-6-5-17-13/h3-4,7,11,16H,2,5-6,9-10H2,1H3
InChIKeyYPJBUTQEHFFFII-UHFFFAOYSA-N
MW246.31 g/mol
LogP2.10
Rot. Bonds5

About 2-[(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)methyl]butanenitrile

2-[(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)methyl]butanenitrile (PubChem CID 115253758) has the molecular formula C14H18N2O2 and a molecular weight of 246.31 g/mol. Its IUPAC name is 2-[(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)methyl]butanenitrile.

Molecular Properties

Compound Name2-[(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)methyl]butanenitrile
PubChem CID115253758
Molecular FormulaC14H18N2O2
Molecular Weight246.31 g/mol
Exact Mass246.14
IUPAC Name2-[(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)methyl]butanenitrile
SMILESCCC(C#N)CNCc1ccc2c(c1)OCCO2
InChIInChI=1S/C14H18N2O2/c1-2-11(8-15)9-16-10-12-3-4-13-14(7-12)18-6-5-17-13/h3-4,7,11,16H,2,5-6,9-10H2,1H3
InChIKeyYPJBUTQEHFFFII-UHFFFAOYSA-N
XLogP2.10
TPSA54.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)methyl]butanoic acid
CID 115249892
1-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-N,2-N-dimethylpropane-1,2-diamine
CID 54913044
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)ethanamine
CID 3710308
(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)propan-2-ol
CID 29187822
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-phenylpropan-1-amine
CID 43182085
2-[[2-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]methyl]butanenitrile
CID 115254062
4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-3-hydroxybutanoic acid
CID 115123003
4-[(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)methyl]benzonitrile
CID 28643577
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methylpropan-1-amine
CID 58080614
N'-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-propan-2-ylpropane-1,3-diamine
CID 107441139
2-(1,3-benzodioxol-5-ylmethylamino)butanenitrile
CID 62906635
3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-1,1-difluoropropan-2-ol
CID 103731620

Frequently Asked Questions

What is the IUPAC name of 2-[(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)methyl]butanenitrile?
The IUPAC name of 2-[(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)methyl]butanenitrile (CID 115253758) is 2-[(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)methyl]butanenitrile.
What is the SMILES notation for 2-[(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)methyl]butanenitrile?
The canonical SMILES for 2-[(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)methyl]butanenitrile is CCC(C#N)CNCc1ccc2c(c1)OCCO2.
What is the InChIKey of 2-[(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)methyl]butanenitrile?
The InChIKey is YPJBUTQEHFFFII-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2/c1-2-11(8-15)9-16-10-12-3-4-13-14(7-12)18-6-5-17-13/h3-4,7,11,16H,2,5-6,9-10H2,1H3.
What are the key properties of 2-[(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)methyl]butanenitrile?
2-[(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)methyl]butanenitrile has a molecular weight of 246.31 g/mol, XLogP of 2.10, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)methyl]butanenitrile is sourced from PubChem (CID 115253758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).