3-[3,4-dihydro-2H-chromen-4-ylmethyl(methyl)amino]benzonitrile

C18H18N2O — CID 104768467

IUPAC3-[3,4-dihydro-2H-chromen-4-ylmethyl(methyl)amino]benzonitrile
SMILESCN(CC1CCOc2ccccc21)c1cccc(C#N)c1
InChIInChI=1S/C18H18N2O/c1-20(16-6-4-5-14(11-16)12-19)13-15-9-10-21-18-8-3-2-7-17(15)18/h2-8,11,15H,9-10,13H2,1H3
InChIKeyGTLRVOUONNIJNU-UHFFFAOYSA-N
MW278.36 g/mol
LogP3.56
Rot. Bonds3

About 3-[3,4-dihydro-2H-chromen-4-ylmethyl(methyl)amino]benzonitrile

3-[3,4-dihydro-2H-chromen-4-ylmethyl(methyl)amino]benzonitrile (PubChem CID 104768467) has the molecular formula C18H18N2O and a molecular weight of 278.36 g/mol. Its IUPAC name is 3-[3,4-dihydro-2H-chromen-4-ylmethyl(methyl)amino]benzonitrile.

Molecular Properties

Compound Name3-[3,4-dihydro-2H-chromen-4-ylmethyl(methyl)amino]benzonitrile
PubChem CID104768467
Molecular FormulaC18H18N2O
Molecular Weight278.36 g/mol
Exact Mass278.14
IUPAC Name3-[3,4-dihydro-2H-chromen-4-ylmethyl(methyl)amino]benzonitrile
SMILESCN(CC1CCOc2ccccc21)c1cccc(C#N)c1
InChIInChI=1S/C18H18N2O/c1-20(16-6-4-5-14(11-16)12-19)13-15-9-10-21-18-8-3-2-7-17(15)18/h2-8,11,15H,9-10,13H2,1H3
InChIKeyGTLRVOUONNIJNU-UHFFFAOYSA-N
XLogP3.56
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.36
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-4-(3,4-dihydro-2H-chromen-4-ylmethoxy)benzonitrile
CID 104768058
3-[methyl(1-oxaspiro[4.4]nonan-2-ylmethyl)amino]benzonitrile
CID 102898003
4-ethyl-3,4-dihydro-2H-chromene-6-carbonitrile
CID 67574974
ethane;4-ethyl-3,4-dihydro-2H-chromene
CID 169111717
2-[cyclopentyl(3,4-dihydro-2H-chromen-4-ylmethyl)amino]acetonitrile
CID 115883271
[(4S)-3,4-dihydro-2H-chromen-4-yl]methanamine
CID 51887495
[(4R)-3,4-dihydro-2H-chromen-4-yl]methanamine
CID 51887493
2-chloro-N-(3,4-dihydro-2H-chromen-4-ylmethyl)-N-methylpropan-1-amine
CID 104771323
N-(2-bromoethyl)-N-(3,4-dihydro-2H-chromen-4-ylmethyl)propan-1-amine
CID 113451450
3-[aminomethyl(methyl)amino]benzonitrile;ethylcyclopropane
CID 171541289
2-[3,4-dihydro-2H-chromen-4-ylmethyl(methyl)amino]propan-1-ol
CID 113451391
3-[methyl-[3-(oxolan-2-yl)propyl]amino]benzonitrile
CID 65161053

Frequently Asked Questions

What is the IUPAC name of 3-[3,4-dihydro-2H-chromen-4-ylmethyl(methyl)amino]benzonitrile?
The IUPAC name of 3-[3,4-dihydro-2H-chromen-4-ylmethyl(methyl)amino]benzonitrile (CID 104768467) is 3-[3,4-dihydro-2H-chromen-4-ylmethyl(methyl)amino]benzonitrile.
What is the SMILES notation for 3-[3,4-dihydro-2H-chromen-4-ylmethyl(methyl)amino]benzonitrile?
The canonical SMILES for 3-[3,4-dihydro-2H-chromen-4-ylmethyl(methyl)amino]benzonitrile is CN(CC1CCOc2ccccc21)c1cccc(C#N)c1.
What is the InChIKey of 3-[3,4-dihydro-2H-chromen-4-ylmethyl(methyl)amino]benzonitrile?
The InChIKey is GTLRVOUONNIJNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O/c1-20(16-6-4-5-14(11-16)12-19)13-15-9-10-21-18-8-3-2-7-17(15)18/h2-8,11,15H,9-10,13H2,1H3.
What are the key properties of 3-[3,4-dihydro-2H-chromen-4-ylmethyl(methyl)amino]benzonitrile?
3-[3,4-dihydro-2H-chromen-4-ylmethyl(methyl)amino]benzonitrile has a molecular weight of 278.36 g/mol, XLogP of 3.56, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,4-dihydro-2H-chromen-4-ylmethyl(methyl)amino]benzonitrile is sourced from PubChem (CID 104768467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).