4-[[2-cyanoethyl(2-methylpropyl)amino]methyl]-2-methoxybenzonitrile

C16H21N3O — CID 106787943

IUPAC4-[[2-cyanoethyl(2-methylpropyl)amino]methyl]-2-methoxybenzonitrile
SMILESCOc1cc(CN(CCC#N)CC(C)C)ccc1C#N
InChIInChI=1S/C16H21N3O/c1-13(2)11-19(8-4-7-17)12-14-5-6-15(10-18)16(9-14)20-3/h5-6,9,13H,4,8,11-12H2,1-3H3
InChIKeyPSZPNTFJVMFNRR-UHFFFAOYSA-N
MW271.36 g/mol
LogP2.94
Rot. Bonds7

About 4-[[2-cyanoethyl(2-methylpropyl)amino]methyl]-2-methoxybenzonitrile

4-[[2-cyanoethyl(2-methylpropyl)amino]methyl]-2-methoxybenzonitrile (PubChem CID 106787943) has the molecular formula C16H21N3O and a molecular weight of 271.36 g/mol. Its IUPAC name is 4-[[2-cyanoethyl(2-methylpropyl)amino]methyl]-2-methoxybenzonitrile.

Molecular Properties

Compound Name4-[[2-cyanoethyl(2-methylpropyl)amino]methyl]-2-methoxybenzonitrile
PubChem CID106787943
Molecular FormulaC16H21N3O
Molecular Weight271.36 g/mol
Exact Mass271.17
IUPAC Name4-[[2-cyanoethyl(2-methylpropyl)amino]methyl]-2-methoxybenzonitrile
SMILESCOc1cc(CN(CCC#N)CC(C)C)ccc1C#N
InChIInChI=1S/C16H21N3O/c1-13(2)11-19(8-4-7-17)12-14-5-6-15(10-18)16(9-14)20-3/h5-6,9,13H,4,8,11-12H2,1-3H3
InChIKeyPSZPNTFJVMFNRR-UHFFFAOYSA-N
XLogP2.94
TPSA60.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[2-cyanoethyl(2-methoxyethyl)amino]methyl]-2-methoxybenzonitrile
CID 106787949
3-[(4-methylphenyl)methyl-(2-methylpropyl)amino]propanenitrile
CID 54940299
3-[(4-iodophenyl)methyl-(2-methylpropyl)amino]propanenitrile
CID 65476575
3-[(5-acetyl-2-methoxyphenyl)methyl-(2-methylpropyl)amino]propanenitrile
CID 60691394
2-methoxy-5-[[2-methylpropyl(propan-2-yl)amino]methyl]benzonitrile
CID 65343975
2-[(4-cyano-3-methoxyphenyl)methyl-[2-(dimethylamino)ethyl]amino]acetic acid
CID 107425994
methyl 3-[(4-cyano-3-methoxyphenyl)methyl-ethylamino]propanoate
CID 106793293
2-[(4-cyano-3-methoxyphenyl)methyl-propylamino]-N,N-dimethylacetamide
CID 106788123
2-methoxy-4-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]benzonitrile
CID 106788163
4-[[1-(diethylamino)propan-2-ylamino]methyl]-2-methoxybenzonitrile
CID 106787372
2-methoxy-4-(propan-2-ylsulfanylmethyl)benzonitrile
CID 106791640
4-(iodomethyl)-2-methoxybenzonitrile
CID 106794525

Frequently Asked Questions

What is the IUPAC name of 4-[[2-cyanoethyl(2-methylpropyl)amino]methyl]-2-methoxybenzonitrile?
The IUPAC name of 4-[[2-cyanoethyl(2-methylpropyl)amino]methyl]-2-methoxybenzonitrile (CID 106787943) is 4-[[2-cyanoethyl(2-methylpropyl)amino]methyl]-2-methoxybenzonitrile.
What is the SMILES notation for 4-[[2-cyanoethyl(2-methylpropyl)amino]methyl]-2-methoxybenzonitrile?
The canonical SMILES for 4-[[2-cyanoethyl(2-methylpropyl)amino]methyl]-2-methoxybenzonitrile is COc1cc(CN(CCC#N)CC(C)C)ccc1C#N.
What is the InChIKey of 4-[[2-cyanoethyl(2-methylpropyl)amino]methyl]-2-methoxybenzonitrile?
The InChIKey is PSZPNTFJVMFNRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O/c1-13(2)11-19(8-4-7-17)12-14-5-6-15(10-18)16(9-14)20-3/h5-6,9,13H,4,8,11-12H2,1-3H3.
What are the key properties of 4-[[2-cyanoethyl(2-methylpropyl)amino]methyl]-2-methoxybenzonitrile?
4-[[2-cyanoethyl(2-methylpropyl)amino]methyl]-2-methoxybenzonitrile has a molecular weight of 271.36 g/mol, XLogP of 2.94, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-cyanoethyl(2-methylpropyl)amino]methyl]-2-methoxybenzonitrile is sourced from PubChem (CID 106787943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).