2-(1,3-benzodioxol-4-ylmethylamino)cyclohexane-1-carbonitrile

C15H18N2O2 — CID 62742606

IUPAC2-(1,3-benzodioxol-4-ylmethylamino)cyclohexane-1-carbonitrile
SMILESN#CC1CCCCC1NCc1cccc2c1OCO2
InChIInChI=1S/C15H18N2O2/c16-8-11-4-1-2-6-13(11)17-9-12-5-3-7-14-15(12)19-10-18-14/h3,5,7,11,13,17H,1-2,4,6,9-10H2
InChIKeyGDBNAHCMYOLDGP-UHFFFAOYSA-N
MW258.32 g/mol
LogP2.59
Rot. Bonds3

About 2-(1,3-benzodioxol-4-ylmethylamino)cyclohexane-1-carbonitrile

2-(1,3-benzodioxol-4-ylmethylamino)cyclohexane-1-carbonitrile (PubChem CID 62742606) has the molecular formula C15H18N2O2 and a molecular weight of 258.32 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-4-ylmethylamino)cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name2-(1,3-benzodioxol-4-ylmethylamino)cyclohexane-1-carbonitrile
PubChem CID62742606
Molecular FormulaC15H18N2O2
Molecular Weight258.32 g/mol
Exact Mass258.14
IUPAC Name2-(1,3-benzodioxol-4-ylmethylamino)cyclohexane-1-carbonitrile
SMILESN#CC1CCCCC1NCc1cccc2c1OCO2
InChIInChI=1S/C15H18N2O2/c16-8-11-4-1-2-6-13(11)17-9-12-5-3-7-14-15(12)19-10-18-14/h3,5,7,11,13,17H,1-2,4,6,9-10H2
InChIKeyGDBNAHCMYOLDGP-UHFFFAOYSA-N
XLogP2.59
TPSA54.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1,3-benzodioxol-4-ylmethyl)-2-methylcyclohexan-1-amine
CID 43583510
N-(1,3-benzodioxol-4-ylmethyl)-2,6-dimethylcyclohexan-1-amine
CID 61212459
2-[[2-(trifluoromethyl)phenyl]methylamino]cyclohexane-1-carbonitrile
CID 62880782
2-(1,3-benzodioxol-4-ylmethylamino)cyclobutane-1-carboxylic acid
CID 103243100
N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-2-ethylcyclohexan-1-amine
CID 43709254
N-(1,3-benzodioxol-4-ylmethyl)cyclopent-3-en-1-amine
CID 115696567
N-(1,3-benzodioxol-4-ylmethyl)oxan-3-amine
CID 63360334
N-(1,3-benzodioxol-4-ylmethyl)-2,2,3,3-tetramethylcyclopropan-1-amine
CID 79357909
N-(1,3-benzodioxol-4-ylmethyl)-2,6-dimethylpiperidin-1-amine
CID 83007219
N-(1,3-benzodioxol-4-ylmethyl)oxolan-3-amine
CID 63335644
2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)cyclopentane-1-carbonitrile
CID 55152539
[2-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)cyclopentyl]methanol
CID 103700403

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-4-ylmethylamino)cyclohexane-1-carbonitrile?
The IUPAC name of 2-(1,3-benzodioxol-4-ylmethylamino)cyclohexane-1-carbonitrile (CID 62742606) is 2-(1,3-benzodioxol-4-ylmethylamino)cyclohexane-1-carbonitrile.
What is the SMILES notation for 2-(1,3-benzodioxol-4-ylmethylamino)cyclohexane-1-carbonitrile?
The canonical SMILES for 2-(1,3-benzodioxol-4-ylmethylamino)cyclohexane-1-carbonitrile is N#CC1CCCCC1NCc1cccc2c1OCO2.
What is the InChIKey of 2-(1,3-benzodioxol-4-ylmethylamino)cyclohexane-1-carbonitrile?
The InChIKey is GDBNAHCMYOLDGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2/c16-8-11-4-1-2-6-13(11)17-9-12-5-3-7-14-15(12)19-10-18-14/h3,5,7,11,13,17H,1-2,4,6,9-10H2.
What are the key properties of 2-(1,3-benzodioxol-4-ylmethylamino)cyclohexane-1-carbonitrile?
2-(1,3-benzodioxol-4-ylmethylamino)cyclohexane-1-carbonitrile has a molecular weight of 258.32 g/mol, XLogP of 2.59, 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-4-ylmethylamino)cyclohexane-1-carbonitrile is sourced from PubChem (CID 62742606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).