3-(3,4-dihydro-2H-chromen-4-ylamino)-3-phenylpropanenitrile

C18H18N2O — CID 62779889

IUPAC3-(3,4-dihydro-2H-chromen-4-ylamino)-3-phenylpropanenitrile
SMILESN#CCC(NC1CCOc2ccccc21)c1ccccc1
InChIInChI=1S/C18H18N2O/c19-12-10-16(14-6-2-1-3-7-14)20-17-11-13-21-18-9-5-4-8-15(17)18/h1-9,16-17,20H,10-11,13H2
InChIKeyXJEWFPWYOHJAOQ-UHFFFAOYSA-N
MW278.36 g/mol
LogP3.75
Rot. Bonds4

About 3-(3,4-dihydro-2H-chromen-4-ylamino)-3-phenylpropanenitrile

3-(3,4-dihydro-2H-chromen-4-ylamino)-3-phenylpropanenitrile (PubChem CID 62779889) 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-ylamino)-3-phenylpropanenitrile.

Molecular Properties

Compound Name3-(3,4-dihydro-2H-chromen-4-ylamino)-3-phenylpropanenitrile
PubChem CID62779889
Molecular FormulaC18H18N2O
Molecular Weight278.36 g/mol
Exact Mass278.14
IUPAC Name3-(3,4-dihydro-2H-chromen-4-ylamino)-3-phenylpropanenitrile
SMILESN#CCC(NC1CCOc2ccccc21)c1ccccc1
InChIInChI=1S/C18H18N2O/c19-12-10-16(14-6-2-1-3-7-14)20-17-11-13-21-18-9-5-4-8-15(17)18/h1-9,16-17,20H,10-11,13H2
InChIKeyXJEWFPWYOHJAOQ-UHFFFAOYSA-N
XLogP3.75
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.36
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-(3,4-dihydro-2H-chromen-4-ylamino)-2-phenylethanol
CID 103788750
N-[cyclopropyl(phenyl)methyl]-3,4-dihydro-2H-chromen-4-amine
CID 43724272
2-(3,4-dihydro-2H-chromen-4-ylamino)acetonitrile
CID 62367299
4-[1-(3,4-dihydro-2H-chromen-4-ylamino)ethyl]benzonitrile
CID 43692400
2-[1-(3,4-dihydro-2H-chromen-4-ylamino)propyl]phenol
CID 43723838
(4R)-N-iodo-3,4-dihydro-2H-chromen-4-amine
CID 163411426
N-benzhydryloxy-3,4-dihydro-2H-chromen-4-amine
CID 102402072
N-(3-ethylpentan-2-yl)-3,4-dihydro-2H-chromen-4-amine
CID 63842967
(4S)-3,4-dihydro-2H-chromene-4-carbonitrile
CID 51669858
2-N-(3,4-dihydro-2H-chromen-4-yl)-1-N,1-N-dimethylpropane-1,2-diamine
CID 82939350
(2S)-2-(3,4-dihydro-2H-chromen-4-ylamino)-3-phenylpropan-1-ol
CID 102613735
N-(1-thiophen-3-ylethyl)-3,4-dihydro-2H-chromen-4-amine
CID 62091395

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydro-2H-chromen-4-ylamino)-3-phenylpropanenitrile?
The IUPAC name of 3-(3,4-dihydro-2H-chromen-4-ylamino)-3-phenylpropanenitrile (CID 62779889) is 3-(3,4-dihydro-2H-chromen-4-ylamino)-3-phenylpropanenitrile.
What is the SMILES notation for 3-(3,4-dihydro-2H-chromen-4-ylamino)-3-phenylpropanenitrile?
The canonical SMILES for 3-(3,4-dihydro-2H-chromen-4-ylamino)-3-phenylpropanenitrile is N#CCC(NC1CCOc2ccccc21)c1ccccc1.
What is the InChIKey of 3-(3,4-dihydro-2H-chromen-4-ylamino)-3-phenylpropanenitrile?
The InChIKey is XJEWFPWYOHJAOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O/c19-12-10-16(14-6-2-1-3-7-14)20-17-11-13-21-18-9-5-4-8-15(17)18/h1-9,16-17,20H,10-11,13H2.
What are the key properties of 3-(3,4-dihydro-2H-chromen-4-ylamino)-3-phenylpropanenitrile?
3-(3,4-dihydro-2H-chromen-4-ylamino)-3-phenylpropanenitrile has a molecular weight of 278.36 g/mol, XLogP of 3.75, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydro-2H-chromen-4-ylamino)-3-phenylpropanenitrile is sourced from PubChem (CID 62779889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).