4-[[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methyl]-2-methoxybenzonitrile

C16H23N3O — CID 106788296

IUPAC4-[[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methyl]-2-methoxybenzonitrile
SMILESCOc1cc(CN2CC(C)C(N(C)C)C2)ccc1C#N
InChIInChI=1S/C16H23N3O/c1-12-9-19(11-15(12)18(2)3)10-13-5-6-14(8-17)16(7-13)20-4/h5-7,12,15H,9-11H2,1-4H3
InChIKeyWBKWVBAFLRSYDA-UHFFFAOYSA-N
MW273.38 g/mol
LogP1.95
Rot. Bonds4

About 4-[[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methyl]-2-methoxybenzonitrile

4-[[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methyl]-2-methoxybenzonitrile (PubChem CID 106788296) has the molecular formula C16H23N3O and a molecular weight of 273.38 g/mol. Its IUPAC name is 4-[[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methyl]-2-methoxybenzonitrile.

Molecular Properties

Compound Name4-[[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methyl]-2-methoxybenzonitrile
PubChem CID106788296
Molecular FormulaC16H23N3O
Molecular Weight273.38 g/mol
Exact Mass273.18
IUPAC Name4-[[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methyl]-2-methoxybenzonitrile
SMILESCOc1cc(CN2CC(C)C(N(C)C)C2)ccc1C#N
InChIInChI=1S/C16H23N3O/c1-12-9-19(11-15(12)18(2)3)10-13-5-6-14(8-17)16(7-13)20-4/h5-7,12,15H,9-11H2,1-4H3
InChIKeyWBKWVBAFLRSYDA-UHFFFAOYSA-N
XLogP1.95
TPSA39.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,4S)-1-[(4-cyano-3-methoxyphenyl)methyl]-4-methylpyrrolidine-3-carboxamide
CID 167899922
4-[(3-aminopyrrolidin-1-yl)methyl]-2-methoxybenzonitrile
CID 106792748
(3S,4S)-1-[(3-cyano-4-methoxyphenyl)methyl]-4-methylpyrrolidine-3-carboxamide
CID 128982960
4-[(4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)methyl]-2-methoxybenzonitrile
CID 106788312
4-[[3-(diethylamino)pyrrolidin-1-yl]methyl]-2-methoxybenzonitrile
CID 106788214
5-[(3-amino-5-methylpiperidin-1-yl)methyl]-2-methoxybenzonitrile
CID 79986953
2-methoxy-4-[[3-(methylamino)piperidin-1-yl]methyl]benzonitrile
CID 106792751
2-methoxy-4-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]benzonitrile
CID 106788215
4-[(2-ethyl-5-methylpyrrolidin-1-yl)methyl]-2-methoxybenzonitrile
CID 106788307
4-[(4-amino-3-ethylpiperidin-1-yl)methyl]-2-methoxybenzonitrile
CID 106792832
2-methoxy-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)benzonitrile
CID 66392107
2-amino-4-[[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methyl]phenol
CID 81459680

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methyl]-2-methoxybenzonitrile?
The IUPAC name of 4-[[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methyl]-2-methoxybenzonitrile (CID 106788296) is 4-[[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methyl]-2-methoxybenzonitrile.
What is the SMILES notation for 4-[[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methyl]-2-methoxybenzonitrile?
The canonical SMILES for 4-[[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methyl]-2-methoxybenzonitrile is COc1cc(CN2CC(C)C(N(C)C)C2)ccc1C#N.
What is the InChIKey of 4-[[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methyl]-2-methoxybenzonitrile?
The InChIKey is WBKWVBAFLRSYDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O/c1-12-9-19(11-15(12)18(2)3)10-13-5-6-14(8-17)16(7-13)20-4/h5-7,12,15H,9-11H2,1-4H3.
What are the key properties of 4-[[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methyl]-2-methoxybenzonitrile?
4-[[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methyl]-2-methoxybenzonitrile has a molecular weight of 273.38 g/mol, XLogP of 1.95, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methyl]-2-methoxybenzonitrile is sourced from PubChem (CID 106788296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).