4-methoxy-3-[[(3-methyl-4-pyridinyl)methylamino]methyl]benzonitrile

C16H17N3O — CID 114699786

IUPAC4-methoxy-3-[[(3-methyl-4-pyridinyl)methylamino]methyl]benzonitrile
SMILESCOc1ccc(C#N)cc1CNCc1ccncc1C
InChIInChI=1S/C16H17N3O/c1-12-9-18-6-5-14(12)10-19-11-15-7-13(8-17)3-4-16(15)20-2/h3-7,9,19H,10-11H2,1-2H3
InChIKeyYTAGBWDXCCTCGA-UHFFFAOYSA-N
MW267.33 g/mol
LogP2.56
Rot. Bonds5

About 4-methoxy-3-[[(3-methyl-4-pyridinyl)methylamino]methyl]benzonitrile

4-methoxy-3-[[(3-methyl-4-pyridinyl)methylamino]methyl]benzonitrile (PubChem CID 114699786) has the molecular formula C16H17N3O and a molecular weight of 267.33 g/mol. Its IUPAC name is 4-methoxy-3-[[(3-methyl-4-pyridinyl)methylamino]methyl]benzonitrile.

Molecular Properties

Compound Name4-methoxy-3-[[(3-methyl-4-pyridinyl)methylamino]methyl]benzonitrile
PubChem CID114699786
Molecular FormulaC16H17N3O
Molecular Weight267.33 g/mol
Exact Mass267.14
IUPAC Name4-methoxy-3-[[(3-methyl-4-pyridinyl)methylamino]methyl]benzonitrile
SMILESCOc1ccc(C#N)cc1CNCc1ccncc1C
InChIInChI=1S/C16H17N3O/c1-12-9-18-6-5-14(12)10-19-11-15-7-13(8-17)3-4-16(15)20-2/h3-7,9,19H,10-11H2,1-2H3
InChIKeyYTAGBWDXCCTCGA-UHFFFAOYSA-N
XLogP2.56
TPSA57.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-methoxy-3-[[(4-methyl-3-pyridinyl)methylamino]methyl]benzonitrile
CID 114955600
4-methoxy-3-[[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]methyl]benzonitrile
CID 106397885
N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-(3-methyl-4-pyridinyl)methanamine
CID 114698588
4-methoxy-3-[(2,3,3-trimethylbutylamino)methyl]benzonitrile
CID 83143462
4-methoxy-3-[(pent-3-ynylamino)methyl]benzonitrile
CID 116643677
1-(2-methoxy-5-nitrophenyl)-N-[(4-methyl-3-pyridinyl)methyl]methanamine
CID 114955368
4-methoxy-3-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]methyl]benzonitrile
CID 106416355
3-[[(4-hydroxycyclohexyl)methylamino]methyl]-4-methoxybenzonitrile
CID 106133266
N-[[2-methoxy-5-(3-methyl-4-pyridinyl)phenyl]methyl]ethanamine
CID 66278387
4-methoxy-2-[[(3-methyl-4-pyridinyl)methylamino]methyl]phenol
CID 114698554
3,5-difluoro-4-[(3-methyl-4-pyridinyl)methylamino]benzonitrile
CID 114700430
3-[[1-(dimethylamino)propan-2-ylamino]methyl]-4-methoxybenzonitrile
CID 82937751

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-[[(3-methyl-4-pyridinyl)methylamino]methyl]benzonitrile?
The IUPAC name of 4-methoxy-3-[[(3-methyl-4-pyridinyl)methylamino]methyl]benzonitrile (CID 114699786) is 4-methoxy-3-[[(3-methyl-4-pyridinyl)methylamino]methyl]benzonitrile.
What is the SMILES notation for 4-methoxy-3-[[(3-methyl-4-pyridinyl)methylamino]methyl]benzonitrile?
The canonical SMILES for 4-methoxy-3-[[(3-methyl-4-pyridinyl)methylamino]methyl]benzonitrile is COc1ccc(C#N)cc1CNCc1ccncc1C.
What is the InChIKey of 4-methoxy-3-[[(3-methyl-4-pyridinyl)methylamino]methyl]benzonitrile?
The InChIKey is YTAGBWDXCCTCGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O/c1-12-9-18-6-5-14(12)10-19-11-15-7-13(8-17)3-4-16(15)20-2/h3-7,9,19H,10-11H2,1-2H3.
What are the key properties of 4-methoxy-3-[[(3-methyl-4-pyridinyl)methylamino]methyl]benzonitrile?
4-methoxy-3-[[(3-methyl-4-pyridinyl)methylamino]methyl]benzonitrile has a molecular weight of 267.33 g/mol, XLogP of 2.56, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-[[(3-methyl-4-pyridinyl)methylamino]methyl]benzonitrile is sourced from PubChem (CID 114699786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).