2-[3,4-dihydro-2H-chromen-6-ylmethyl(methyl)amino]propanenitrile

C14H18N2O — CID 115130295

IUPAC2-[3,4-dihydro-2H-chromen-6-ylmethyl(methyl)amino]propanenitrile
SMILESCC(C#N)N(C)Cc1ccc2c(c1)CCCO2
InChIInChI=1S/C14H18N2O/c1-11(9-15)16(2)10-12-5-6-14-13(8-12)4-3-7-17-14/h5-6,8,11H,3-4,7,10H2,1-2H3
InChIKeyRATXZIBJJQLPEF-UHFFFAOYSA-N
MW230.31 g/mol
LogP2.36
Rot. Bonds3

About 2-[3,4-dihydro-2H-chromen-6-ylmethyl(methyl)amino]propanenitrile

2-[3,4-dihydro-2H-chromen-6-ylmethyl(methyl)amino]propanenitrile (PubChem CID 115130295) has the molecular formula C14H18N2O and a molecular weight of 230.31 g/mol. Its IUPAC name is 2-[3,4-dihydro-2H-chromen-6-ylmethyl(methyl)amino]propanenitrile.

Molecular Properties

Compound Name2-[3,4-dihydro-2H-chromen-6-ylmethyl(methyl)amino]propanenitrile
PubChem CID115130295
Molecular FormulaC14H18N2O
Molecular Weight230.31 g/mol
Exact Mass230.14
IUPAC Name2-[3,4-dihydro-2H-chromen-6-ylmethyl(methyl)amino]propanenitrile
SMILESCC(C#N)N(C)Cc1ccc2c(c1)CCCO2
InChIInChI=1S/C14H18N2O/c1-11(9-15)16(2)10-12-5-6-14-13(8-12)4-3-7-17-14/h5-6,8,11H,3-4,7,10H2,1-2H3
InChIKeyRATXZIBJJQLPEF-UHFFFAOYSA-N
XLogP2.36
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-N-(3,4-dihydro-2H-chromen-6-ylmethyl)-N-methylethanamine
CID 115214963
1-[3,4-dihydro-2H-chromen-6-ylmethyl(methyl)amino]-2-methylpropan-2-ol
CID 115137029
5-(3,4-dihydro-2H-chromen-6-yl)pentanenitrile
CID 82471341
2-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-N,3-dimethylbutane-1,2-diamine
CID 115138234
4-[2,3-dihydro-1-benzofuran-5-ylmethyl(methyl)amino]butanenitrile
CID 115231859
N-(3,4-dihydro-2H-chromen-6-ylmethyl)-N-methylazetidin-3-amine
CID 117040712
N'-(3,4-dihydro-2H-chromen-6-ylmethyl)-N'-methylbutane-1,4-diamine
CID 115201324
(1S)-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-N-methyl-1-pyridin-4-ylethanamine
CID 99854678
2-(3,4-dihydro-2H-chromen-6-yl)-N-(methoxymethyl)-N-methylethanamine
CID 115259053
1-N-(3,4-dihydro-2H-chromen-6-ylmethyl)-1-N,3-dimethylbutane-1,3-diamine
CID 115200729
N'-(3,4-dihydro-2H-chromen-6-ylmethyl)-N'-methyloxamide
CID 115191993
6-(methoxymethyl)-3,4-dihydro-2H-chromene
CID 116932250

Frequently Asked Questions

What is the IUPAC name of 2-[3,4-dihydro-2H-chromen-6-ylmethyl(methyl)amino]propanenitrile?
The IUPAC name of 2-[3,4-dihydro-2H-chromen-6-ylmethyl(methyl)amino]propanenitrile (CID 115130295) is 2-[3,4-dihydro-2H-chromen-6-ylmethyl(methyl)amino]propanenitrile.
What is the SMILES notation for 2-[3,4-dihydro-2H-chromen-6-ylmethyl(methyl)amino]propanenitrile?
The canonical SMILES for 2-[3,4-dihydro-2H-chromen-6-ylmethyl(methyl)amino]propanenitrile is CC(C#N)N(C)Cc1ccc2c(c1)CCCO2.
What is the InChIKey of 2-[3,4-dihydro-2H-chromen-6-ylmethyl(methyl)amino]propanenitrile?
The InChIKey is RATXZIBJJQLPEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O/c1-11(9-15)16(2)10-12-5-6-14-13(8-12)4-3-7-17-14/h5-6,8,11H,3-4,7,10H2,1-2H3.
What are the key properties of 2-[3,4-dihydro-2H-chromen-6-ylmethyl(methyl)amino]propanenitrile?
2-[3,4-dihydro-2H-chromen-6-ylmethyl(methyl)amino]propanenitrile has a molecular weight of 230.31 g/mol, XLogP of 2.36, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,4-dihydro-2H-chromen-6-ylmethyl(methyl)amino]propanenitrile is sourced from PubChem (CID 115130295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).