2-[2-amino-5-(1,3-benzodioxol-5-ylmethylamino)phenyl]acetonitrile

C16H15N3O2 — CID 102624278

IUPAC2-[2-amino-5-(1,3-benzodioxol-5-ylmethylamino)phenyl]acetonitrile
SMILESN#CCc1cc(NCc2ccc3c(c2)OCO3)ccc1N
InChIInChI=1S/C16H15N3O2/c17-6-5-12-8-13(2-3-14(12)18)19-9-11-1-4-15-16(7-11)21-10-20-15/h1-4,7-8,19H,5,9-10,18H2
InChIKeyDRRVTNRGPBATTI-UHFFFAOYSA-N
MW281.32 g/mol
LogP2.68
Rot. Bonds4

About 2-[2-amino-5-(1,3-benzodioxol-5-ylmethylamino)phenyl]acetonitrile

2-[2-amino-5-(1,3-benzodioxol-5-ylmethylamino)phenyl]acetonitrile (PubChem CID 102624278) has the molecular formula C16H15N3O2 and a molecular weight of 281.32 g/mol. Its IUPAC name is 2-[2-amino-5-(1,3-benzodioxol-5-ylmethylamino)phenyl]acetonitrile.

Molecular Properties

Compound Name2-[2-amino-5-(1,3-benzodioxol-5-ylmethylamino)phenyl]acetonitrile
PubChem CID102624278
Molecular FormulaC16H15N3O2
Molecular Weight281.32 g/mol
Exact Mass281.12
IUPAC Name2-[2-amino-5-(1,3-benzodioxol-5-ylmethylamino)phenyl]acetonitrile
SMILESN#CCc1cc(NCc2ccc3c(c2)OCO3)ccc1N
InChIInChI=1S/C16H15N3O2/c17-6-5-12-8-13(2-3-14(12)18)19-9-11-1-4-15-16(7-11)21-10-20-15/h1-4,7-8,19H,5,9-10,18H2
InChIKeyDRRVTNRGPBATTI-UHFFFAOYSA-N
XLogP2.68
TPSA80.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.32
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-4-bromo-3-methylaniline
CID 720553
3-(1,3-benzodioxol-5-ylmethylamino)butanenitrile
CID 62906978
2-N-(1,3-benzodioxol-5-ylmethyl)-3,4-difluorobenzene-1,2-diamine
CID 62906485
2-[4-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]phenyl]acetonitrile
CID 43722243
N-[(4-tert-butylphenyl)methyl]-1,3-benzodioxol-5-amine
CID 4789444
2-[2-amino-5-(2-phenylethylamino)phenyl]acetonitrile
CID 102623736
4-(1,3-benzodioxol-5-ylmethylamino)-2-chlorobenzamide
CID 43736492
3-N-(1,3-benzodioxol-5-ylmethyl)-5-nitrobenzene-1,3-diamine
CID 80806665
2-[2-amino-5-(3-methylsulfanylpropylamino)phenyl]acetonitrile
CID 102624367
2-[2-amino-5-[2-(3,5-difluorophenyl)ethylamino]phenyl]acetonitrile
CID 102624259
2-chloro-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)benzonitrile
CID 43347932
2-[2-amino-5-[(2,2-dimethylcyclopropyl)amino]phenyl]acetonitrile
CID 102624187

Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-5-(1,3-benzodioxol-5-ylmethylamino)phenyl]acetonitrile?
The IUPAC name of 2-[2-amino-5-(1,3-benzodioxol-5-ylmethylamino)phenyl]acetonitrile (CID 102624278) is 2-[2-amino-5-(1,3-benzodioxol-5-ylmethylamino)phenyl]acetonitrile.
What is the SMILES notation for 2-[2-amino-5-(1,3-benzodioxol-5-ylmethylamino)phenyl]acetonitrile?
The canonical SMILES for 2-[2-amino-5-(1,3-benzodioxol-5-ylmethylamino)phenyl]acetonitrile is N#CCc1cc(NCc2ccc3c(c2)OCO3)ccc1N.
What is the InChIKey of 2-[2-amino-5-(1,3-benzodioxol-5-ylmethylamino)phenyl]acetonitrile?
The InChIKey is DRRVTNRGPBATTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O2/c17-6-5-12-8-13(2-3-14(12)18)19-9-11-1-4-15-16(7-11)21-10-20-15/h1-4,7-8,19H,5,9-10,18H2.
What are the key properties of 2-[2-amino-5-(1,3-benzodioxol-5-ylmethylamino)phenyl]acetonitrile?
2-[2-amino-5-(1,3-benzodioxol-5-ylmethylamino)phenyl]acetonitrile has a molecular weight of 281.32 g/mol, XLogP of 2.68, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-5-(1,3-benzodioxol-5-ylmethylamino)phenyl]acetonitrile is sourced from PubChem (CID 102624278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).