3-[[3,4-dihydro-2H-chromen-6-yl(methyl)amino]methyl]oxetane-3-carbonitrile

C15H18N2O2 — CID 115247900

IUPAC3-[[3,4-dihydro-2H-chromen-6-yl(methyl)amino]methyl]oxetane-3-carbonitrile
SMILESCN(CC1(C#N)COC1)c1ccc2c(c1)CCCO2
InChIInChI=1S/C15H18N2O2/c1-17(9-15(8-16)10-18-11-15)13-4-5-14-12(7-13)3-2-6-19-14/h4-5,7H,2-3,6,9-11H2,1H3
InChIKeyCPKWUYFPVQMENW-UHFFFAOYSA-N
MW258.32 g/mol
LogP1.99
Rot. Bonds3

About 3-[[3,4-dihydro-2H-chromen-6-yl(methyl)amino]methyl]oxetane-3-carbonitrile

3-[[3,4-dihydro-2H-chromen-6-yl(methyl)amino]methyl]oxetane-3-carbonitrile (PubChem CID 115247900) has the molecular formula C15H18N2O2 and a molecular weight of 258.32 g/mol. Its IUPAC name is 3-[[3,4-dihydro-2H-chromen-6-yl(methyl)amino]methyl]oxetane-3-carbonitrile.

Molecular Properties

Compound Name3-[[3,4-dihydro-2H-chromen-6-yl(methyl)amino]methyl]oxetane-3-carbonitrile
PubChem CID115247900
Molecular FormulaC15H18N2O2
Molecular Weight258.32 g/mol
Exact Mass258.14
IUPAC Name3-[[3,4-dihydro-2H-chromen-6-yl(methyl)amino]methyl]oxetane-3-carbonitrile
SMILESCN(CC1(C#N)COC1)c1ccc2c(c1)CCCO2
InChIInChI=1S/C15H18N2O2/c1-17(9-15(8-16)10-18-11-15)13-4-5-14-12(7-13)3-2-6-19-14/h4-5,7H,2-3,6,9-11H2,1H3
InChIKeyCPKWUYFPVQMENW-UHFFFAOYSA-N
XLogP1.99
TPSA45.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

3-[[2,3-dihydro-1H-inden-5-yl(methyl)amino]methyl]oxetane-3-carbonitrile
CID 115247864
2-[2,3-dihydro-1-benzofuran-5-yl(methyl)amino]acetonitrile
CID 115130911
3-[(4-ethylsulfanyl-N-methylanilino)methyl]oxetane-3-carbonitrile
CID 115247904
N-[(4-aminophenyl)methyl]-N-methyl-3,4-dihydro-2H-chromen-6-amine
CID 115212433
1-N-(3,4-dihydro-2H-chromen-6-yl)-1-N,4-dimethylpentane-1,4-diamine
CID 115205260
2-[3,4-dihydro-2H-chromen-6-yl(methyl)amino]-2-oxoacetic acid
CID 115141251
4-amino-1-[3,4-dihydro-2H-chromen-6-yl(methyl)amino]butan-2-ol
CID 117039127
2-[3-(3,4-dihydro-2H-chromen-6-yl)oxetan-3-yl]-N-methylethanamine
CID 116869677
N-(3,4-dihydro-2H-chromen-6-yl)-N-methyl-2-(methylamino)acetamide
CID 82496343
2-[3,4-dihydro-2H-chromen-6-yl(methyl)amino]-3-methylbutan-1-ol
CID 115137444
N-[[3-(aminomethyl)oxetan-3-yl]methyl]-N-methyl-2,3-dihydro-1H-inden-5-amine
CID 115249300
3-[[methyl(1H-pyrrol-2-yl)amino]methyl]oxetane-3-carbonitrile
CID 115247892

Frequently Asked Questions

What is the IUPAC name of 3-[[3,4-dihydro-2H-chromen-6-yl(methyl)amino]methyl]oxetane-3-carbonitrile?
The IUPAC name of 3-[[3,4-dihydro-2H-chromen-6-yl(methyl)amino]methyl]oxetane-3-carbonitrile (CID 115247900) is 3-[[3,4-dihydro-2H-chromen-6-yl(methyl)amino]methyl]oxetane-3-carbonitrile.
What is the SMILES notation for 3-[[3,4-dihydro-2H-chromen-6-yl(methyl)amino]methyl]oxetane-3-carbonitrile?
The canonical SMILES for 3-[[3,4-dihydro-2H-chromen-6-yl(methyl)amino]methyl]oxetane-3-carbonitrile is CN(CC1(C#N)COC1)c1ccc2c(c1)CCCO2.
What is the InChIKey of 3-[[3,4-dihydro-2H-chromen-6-yl(methyl)amino]methyl]oxetane-3-carbonitrile?
The InChIKey is CPKWUYFPVQMENW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2/c1-17(9-15(8-16)10-18-11-15)13-4-5-14-12(7-13)3-2-6-19-14/h4-5,7H,2-3,6,9-11H2,1H3.
What are the key properties of 3-[[3,4-dihydro-2H-chromen-6-yl(methyl)amino]methyl]oxetane-3-carbonitrile?
3-[[3,4-dihydro-2H-chromen-6-yl(methyl)amino]methyl]oxetane-3-carbonitrile has a molecular weight of 258.32 g/mol, XLogP of 1.99, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3,4-dihydro-2H-chromen-6-yl(methyl)amino]methyl]oxetane-3-carbonitrile is sourced from PubChem (CID 115247900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).