2-(1,3-benzodioxol-5-yl)-2-(pentylamino)acetonitrile

C14H18N2O2 — CID 112500802

IUPAC2-(1,3-benzodioxol-5-yl)-2-(pentylamino)acetonitrile
SMILESCCCCCNC(C#N)c1ccc2c(c1)OCO2
InChIInChI=1S/C14H18N2O2/c1-2-3-4-7-16-12(9-15)11-5-6-13-14(8-11)18-10-17-13/h5-6,8,12,16H,2-4,7,10H2,1H3
InChIKeyWASAZRAGZZITOJ-UHFFFAOYSA-N
MW246.31 g/mol
LogP2.76
Rot. Bonds6

About 2-(1,3-benzodioxol-5-yl)-2-(pentylamino)acetonitrile

2-(1,3-benzodioxol-5-yl)-2-(pentylamino)acetonitrile (PubChem CID 112500802) has the molecular formula C14H18N2O2 and a molecular weight of 246.31 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-2-(pentylamino)acetonitrile.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-2-(pentylamino)acetonitrile
PubChem CID112500802
Molecular FormulaC14H18N2O2
Molecular Weight246.31 g/mol
Exact Mass246.14
IUPAC Name2-(1,3-benzodioxol-5-yl)-2-(pentylamino)acetonitrile
SMILESCCCCCNC(C#N)c1ccc2c(c1)OCO2
InChIInChI=1S/C14H18N2O2/c1-2-3-4-7-16-12(9-15)11-5-6-13-14(8-11)18-10-17-13/h5-6,8,12,16H,2-4,7,10H2,1H3
InChIKeyWASAZRAGZZITOJ-UHFFFAOYSA-N
XLogP2.76
TPSA54.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(1,3-benzodioxol-5-yl)-2-[2-(dimethylamino)ethylamino]acetonitrile
CID 55104852
N-[2-[[1,3-benzodioxol-5-yl(cyano)methyl]amino]ethyl]acetamide
CID 84816861
2-(1,3-benzodioxol-5-yl)-2-(2-phenylethylamino)acetonitrile
CID 82020032
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-hydroxypropylamino)acetonitrile
CID 62586070
2-(2-azidoethylamino)-2-(1,3-benzodioxol-5-yl)acetonitrile
CID 66188791
(2S)-2-(1,3-benzodioxol-5-yl)-2-(cyclopropylamino)acetonitrile
CID 28700976
2-(7-chloro-1,3-benzodioxol-5-yl)-2-(propylamino)acetonitrile
CID 43143730
(2S)-2-(benzhydrylamino)-2-(1,3-benzodioxol-5-yl)acetonitrile
CID 101483032
N-[1,3-benzodioxol-5-yl(cyano)methyl]-3-methylbutanamide
CID 82121405
2-(1,3-benzodioxol-5-yl)-2-(cyclopentylamino)acetonitrile
CID 62670734
2-(1,3-benzodioxol-5-yl)-2-(cycloheptylamino)acetonitrile
CID 62670899
5-[(3S)-heptan-3-yl]-1,3-benzodioxole
CID 142262614

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-2-(pentylamino)acetonitrile?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-2-(pentylamino)acetonitrile (CID 112500802) is 2-(1,3-benzodioxol-5-yl)-2-(pentylamino)acetonitrile.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-2-(pentylamino)acetonitrile?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-2-(pentylamino)acetonitrile is CCCCCNC(C#N)c1ccc2c(c1)OCO2.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-2-(pentylamino)acetonitrile?
The InChIKey is WASAZRAGZZITOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2/c1-2-3-4-7-16-12(9-15)11-5-6-13-14(8-11)18-10-17-13/h5-6,8,12,16H,2-4,7,10H2,1H3.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-2-(pentylamino)acetonitrile?
2-(1,3-benzodioxol-5-yl)-2-(pentylamino)acetonitrile has a molecular weight of 246.31 g/mol, XLogP of 2.76, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-2-(pentylamino)acetonitrile is sourced from PubChem (CID 112500802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).