4-(2,3-dihydro-1-benzofuran-5-ylmethylamino)cyclohexane-1-carbonitrile

C16H20N2O — CID 115150163

IUPAC4-(2,3-dihydro-1-benzofuran-5-ylmethylamino)cyclohexane-1-carbonitrile
SMILESN#CC1CCC(NCc2ccc3c(c2)CCO3)CC1
InChIInChI=1S/C16H20N2O/c17-10-12-1-4-15(5-2-12)18-11-13-3-6-16-14(9-13)7-8-19-16/h3,6,9,12,15,18H,1-2,4-5,7-8,11H2
InChIKeyZYVGILPLQSQQBU-UHFFFAOYSA-N
MW256.35 g/mol
LogP2.79
Rot. Bonds3

About 4-(2,3-dihydro-1-benzofuran-5-ylmethylamino)cyclohexane-1-carbonitrile

4-(2,3-dihydro-1-benzofuran-5-ylmethylamino)cyclohexane-1-carbonitrile (PubChem CID 115150163) has the molecular formula C16H20N2O and a molecular weight of 256.35 g/mol. Its IUPAC name is 4-(2,3-dihydro-1-benzofuran-5-ylmethylamino)cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name4-(2,3-dihydro-1-benzofuran-5-ylmethylamino)cyclohexane-1-carbonitrile
PubChem CID115150163
Molecular FormulaC16H20N2O
Molecular Weight256.35 g/mol
Exact Mass256.16
IUPAC Name4-(2,3-dihydro-1-benzofuran-5-ylmethylamino)cyclohexane-1-carbonitrile
SMILESN#CC1CCC(NCc2ccc3c(c2)CCO3)CC1
InChIInChI=1S/C16H20N2O/c17-10-12-1-4-15(5-2-12)18-11-13-3-6-16-14(9-13)7-8-19-16/h3,6,9,12,15,18H,1-2,4-5,7-8,11H2
InChIKeyZYVGILPLQSQQBU-UHFFFAOYSA-N
XLogP2.79
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anisol_B(2)', 'substructure': 'N/A'}

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Related Compounds

N-[6-(2,3-dihydro-1-benzofuran-5-yl)hexyl]cyclopropanamine
CID 65308356
4-[(4-fluorophenyl)methylamino]cyclohexane-1-carbonitrile
CID 115150124
N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1,2,3,5,6,7,8,8a-octahydroindolizin-7-amine
CID 112731894
2-(2,3-dihydro-1-benzofuran-5-yl)acetonitrile
CID 10986528
(6R)-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-amine
CID 95138472
(5S)-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-5-amine
CID 129356763
4-(2,3-dihydro-1-benzofuran-5-ylmethylamino)benzonitrile
CID 43804098
N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-azabicyclo[2.2.2]octan-3-amine
CID 43804095
[4-[(2,3-dihydro-1-benzofuran-5-ylmethylamino)methyl]phenyl]methanamine
CID 115213219
N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-ethyl-2-methylcyclopentan-1-amine
CID 64922539
(2,3-dihydro-1-benzofuran-5-ylmethylamino)methanethiol
CID 59518007
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-methylcyclohexan-1-amine
CID 28615139

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydro-1-benzofuran-5-ylmethylamino)cyclohexane-1-carbonitrile?
The IUPAC name of 4-(2,3-dihydro-1-benzofuran-5-ylmethylamino)cyclohexane-1-carbonitrile (CID 115150163) is 4-(2,3-dihydro-1-benzofuran-5-ylmethylamino)cyclohexane-1-carbonitrile.
What is the SMILES notation for 4-(2,3-dihydro-1-benzofuran-5-ylmethylamino)cyclohexane-1-carbonitrile?
The canonical SMILES for 4-(2,3-dihydro-1-benzofuran-5-ylmethylamino)cyclohexane-1-carbonitrile is N#CC1CCC(NCc2ccc3c(c2)CCO3)CC1.
What is the InChIKey of 4-(2,3-dihydro-1-benzofuran-5-ylmethylamino)cyclohexane-1-carbonitrile?
The InChIKey is ZYVGILPLQSQQBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O/c17-10-12-1-4-15(5-2-12)18-11-13-3-6-16-14(9-13)7-8-19-16/h3,6,9,12,15,18H,1-2,4-5,7-8,11H2.
What are the key properties of 4-(2,3-dihydro-1-benzofuran-5-ylmethylamino)cyclohexane-1-carbonitrile?
4-(2,3-dihydro-1-benzofuran-5-ylmethylamino)cyclohexane-1-carbonitrile has a molecular weight of 256.35 g/mol, XLogP of 2.79, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydro-1-benzofuran-5-ylmethylamino)cyclohexane-1-carbonitrile is sourced from PubChem (CID 115150163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).