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

C16H20N2O2 — CID 62670899

IUPAC2-(1,3-benzodioxol-5-yl)-2-(cycloheptylamino)acetonitrile
SMILESN#CC(NC1CCCCCC1)c1ccc2c(c1)OCO2
InChIInChI=1S/C16H20N2O2/c17-10-14(18-13-5-3-1-2-4-6-13)12-7-8-15-16(9-12)20-11-19-15/h7-9,13-14,18H,1-6,11H2
InChIKeyYMGKIIDIWHCNCF-UHFFFAOYSA-N
MW272.35 g/mol
LogP3.29
Rot. Bonds3

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

2-(1,3-benzodioxol-5-yl)-2-(cycloheptylamino)acetonitrile (PubChem CID 62670899) has the molecular formula C16H20N2O2 and a molecular weight of 272.35 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-2-(cycloheptylamino)acetonitrile.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-2-(cycloheptylamino)acetonitrile
PubChem CID62670899
Molecular FormulaC16H20N2O2
Molecular Weight272.35 g/mol
Exact Mass272.15
IUPAC Name2-(1,3-benzodioxol-5-yl)-2-(cycloheptylamino)acetonitrile
SMILESN#CC(NC1CCCCCC1)c1ccc2c(c1)OCO2
InChIInChI=1S/C16H20N2O2/c17-10-14(18-13-5-3-1-2-4-6-13)12-7-8-15-16(9-12)20-11-19-15/h7-9,13-14,18H,1-6,11H2
InChIKeyYMGKIIDIWHCNCF-UHFFFAOYSA-N
XLogP3.29
TPSA54.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1,3-benzodioxol-5-yl)-2-(cyclopentylamino)acetonitrile
CID 62670734
(2S)-2-(1,3-benzodioxol-5-yl)-2-(cyclopropylamino)acetonitrile
CID 28700976
2-(cyclopropylamino)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetonitrile
CID 60870508
2-(cyclohexylamino)-2-(2,3-dihydro-1-benzofuran-5-yl)acetonitrile
CID 54894336
N-[1-(1,3-benzodioxol-5-yl)ethyl]cyclohexanamine
CID 43189952
N-[1-(1,3-benzodioxol-5-yl)ethyl]cyclopentanamine
CID 43190395
2-(cyclohexylamino)-2-(3,4-dimethylphenyl)acetonitrile
CID 54894335
2-(cyclopentylamino)-2-(3,4-dichlorophenyl)acetonitrile
CID 54894364
2-(cyclopentylamino)-2-(4-fluoro-3-methylphenyl)acetonitrile
CID 62119933
(2S)-2-(benzhydrylamino)-2-(1,3-benzodioxol-5-yl)acetonitrile
CID 101483032
1,3-benzodioxol-5-yl(cycloheptyl)methanamine
CID 82931380
1,3-benzodioxol-5-yl(cycloheptyl)methanol
CID 82929316

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-2-(cycloheptylamino)acetonitrile?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-2-(cycloheptylamino)acetonitrile (CID 62670899) is 2-(1,3-benzodioxol-5-yl)-2-(cycloheptylamino)acetonitrile.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-2-(cycloheptylamino)acetonitrile?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-2-(cycloheptylamino)acetonitrile is N#CC(NC1CCCCCC1)c1ccc2c(c1)OCO2.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-2-(cycloheptylamino)acetonitrile?
The InChIKey is YMGKIIDIWHCNCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2/c17-10-14(18-13-5-3-1-2-4-6-13)12-7-8-15-16(9-12)20-11-19-15/h7-9,13-14,18H,1-6,11H2.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-2-(cycloheptylamino)acetonitrile?
2-(1,3-benzodioxol-5-yl)-2-(cycloheptylamino)acetonitrile has a molecular weight of 272.35 g/mol, XLogP of 3.29, 3 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-(cycloheptylamino)acetonitrile is sourced from PubChem (CID 62670899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).