4-[[(2,4-dimethoxyphenyl)methylamino]methyl]pyridine-2-carbonitrile

C16H17N3O2 — CID 63880762

IUPAC4-[[(2,4-dimethoxyphenyl)methylamino]methyl]pyridine-2-carbonitrile
SMILESCOc1ccc(CNCc2ccnc(C#N)c2)c(OC)c1
InChIInChI=1S/C16H17N3O2/c1-20-15-4-3-13(16(8-15)21-2)11-18-10-12-5-6-19-14(7-12)9-17/h3-8,18H,10-11H2,1-2H3
InChIKeyNUBVONYHFKTDTQ-UHFFFAOYSA-N
MW283.33 g/mol
LogP2.26
Rot. Bonds6

About 4-[[(2,4-dimethoxyphenyl)methylamino]methyl]pyridine-2-carbonitrile

4-[[(2,4-dimethoxyphenyl)methylamino]methyl]pyridine-2-carbonitrile (PubChem CID 63880762) has the molecular formula C16H17N3O2 and a molecular weight of 283.33 g/mol. Its IUPAC name is 4-[[(2,4-dimethoxyphenyl)methylamino]methyl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name4-[[(2,4-dimethoxyphenyl)methylamino]methyl]pyridine-2-carbonitrile
PubChem CID63880762
Molecular FormulaC16H17N3O2
Molecular Weight283.33 g/mol
Exact Mass283.13
IUPAC Name4-[[(2,4-dimethoxyphenyl)methylamino]methyl]pyridine-2-carbonitrile
SMILESCOc1ccc(CNCc2ccnc(C#N)c2)c(OC)c1
InChIInChI=1S/C16H17N3O2/c1-20-15-4-3-13(16(8-15)21-2)11-18-10-12-5-6-19-14(7-12)9-17/h3-8,18H,10-11H2,1-2H3
InChIKeyNUBVONYHFKTDTQ-UHFFFAOYSA-N
XLogP2.26
TPSA67.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2,4-dimethoxyphenyl)methyl]-1-(2-pyrrolidin-1-yl-4-pyridinyl)methanamine
CID 47030593
N-[(2,4-dimethoxyphenyl)methyl]-1-(3-methoxyphenyl)methanamine
CID 738572
N-[(2,4-dimethoxyphenyl)methyl]-1-(3-methoxy-4-methylphenyl)methanamine
CID 122598505
1-(2,4-dimethoxyphenyl)-N-[(3,5-dimethoxyphenyl)methyl]methanamine;hydrochloride
CID 47020695
4-[[(2,4-dimethoxyphenyl)methylamino]methyl]-6-[4-(4-fluorophenoxy)phenyl]pyridine-2-carbonitrile
CID 66806467
3-[(2,4-dimethoxyphenyl)methylamino]propanenitrile
CID 28728146
4-[[(3-ethoxyphenyl)methylamino]methyl]pyridine-2-carbonitrile
CID 63881515
N-[(2,4-dimethoxyphenyl)methyl]-1-[3-(methoxymethyl)phenyl]methanamine
CID 119126928
4-[[(4-propan-2-ylphenyl)methylamino]methyl]pyridine-2-carbonitrile
CID 63882717
1-(3-chloro-4-fluorophenyl)-N-[(2,4-dimethoxyphenyl)methyl]methanamine
CID 62537275
4-[[(3-cyanophenyl)methylamino]methyl]pyridine-2-carbonitrile
CID 63883271
4-(2,4-dimethoxyanilino)pyridine-2-carbonitrile
CID 62926532

Frequently Asked Questions

What is the IUPAC name of 4-[[(2,4-dimethoxyphenyl)methylamino]methyl]pyridine-2-carbonitrile?
The IUPAC name of 4-[[(2,4-dimethoxyphenyl)methylamino]methyl]pyridine-2-carbonitrile (CID 63880762) is 4-[[(2,4-dimethoxyphenyl)methylamino]methyl]pyridine-2-carbonitrile.
What is the SMILES notation for 4-[[(2,4-dimethoxyphenyl)methylamino]methyl]pyridine-2-carbonitrile?
The canonical SMILES for 4-[[(2,4-dimethoxyphenyl)methylamino]methyl]pyridine-2-carbonitrile is COc1ccc(CNCc2ccnc(C#N)c2)c(OC)c1.
What is the InChIKey of 4-[[(2,4-dimethoxyphenyl)methylamino]methyl]pyridine-2-carbonitrile?
The InChIKey is NUBVONYHFKTDTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O2/c1-20-15-4-3-13(16(8-15)21-2)11-18-10-12-5-6-19-14(7-12)9-17/h3-8,18H,10-11H2,1-2H3.
What are the key properties of 4-[[(2,4-dimethoxyphenyl)methylamino]methyl]pyridine-2-carbonitrile?
4-[[(2,4-dimethoxyphenyl)methylamino]methyl]pyridine-2-carbonitrile has a molecular weight of 283.33 g/mol, XLogP of 2.26, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2,4-dimethoxyphenyl)methylamino]methyl]pyridine-2-carbonitrile is sourced from PubChem (CID 63880762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).