4-[[(3-ethoxyphenyl)methylamino]methyl]pyridine-2-carbonitrile

C16H17N3O — CID 63881515

IUPAC4-[[(3-ethoxyphenyl)methylamino]methyl]pyridine-2-carbonitrile
SMILESCCOc1cccc(CNCc2ccnc(C#N)c2)c1
InChIInChI=1S/C16H17N3O/c1-2-20-16-5-3-4-13(9-16)11-18-12-14-6-7-19-15(8-14)10-17/h3-9,18H,2,11-12H2,1H3
InChIKeyTXWOGTMSDQEHJE-UHFFFAOYSA-N
MW267.33 g/mol
LogP2.64
Rot. Bonds6

About 4-[[(3-ethoxyphenyl)methylamino]methyl]pyridine-2-carbonitrile

4-[[(3-ethoxyphenyl)methylamino]methyl]pyridine-2-carbonitrile (PubChem CID 63881515) has the molecular formula C16H17N3O and a molecular weight of 267.33 g/mol. Its IUPAC name is 4-[[(3-ethoxyphenyl)methylamino]methyl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name4-[[(3-ethoxyphenyl)methylamino]methyl]pyridine-2-carbonitrile
PubChem CID63881515
Molecular FormulaC16H17N3O
Molecular Weight267.33 g/mol
Exact Mass267.14
IUPAC Name4-[[(3-ethoxyphenyl)methylamino]methyl]pyridine-2-carbonitrile
SMILESCCOc1cccc(CNCc2ccnc(C#N)c2)c1
InChIInChI=1S/C16H17N3O/c1-2-20-16-5-3-4-13(9-16)11-18-12-14-6-7-19-15(8-14)10-17/h3-9,18H,2,11-12H2,1H3
InChIKeyTXWOGTMSDQEHJE-UHFFFAOYSA-N
XLogP2.64
TPSA57.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3-ethoxyphenyl)methyl]-1-pyridin-4-ylmethanamine
CID 2227150
4-[[(3-cyanophenyl)methylamino]methyl]pyridine-2-carbonitrile
CID 63883271
1-(4-ethoxyphenyl)-N-[(3-ethoxyphenyl)methyl]methanamine
CID 60776460
3-[(3-ethoxyphenyl)methylamino]propanenitrile
CID 60872565
1-(3-ethoxyphenyl)-N-(pyrimidin-5-ylmethyl)methanamine
CID 62760835
4-[[3-(chloromethyl)phenoxy]methyl]pyridine-2-carbonitrile
CID 63882354
4-[[3-(aminomethyl)phenoxy]methyl]pyridine-2-carbonitrile
CID 63887840
N-[(3-ethoxyphenyl)methyl]prop-2-yn-1-amine
CID 60873507
4-[[(3-ethyl-2-pyridinyl)methylamino]methyl]pyridine-2-carbonitrile
CID 82738010
4-[(furan-2-ylmethylamino)methyl]pyridine-2-carbonitrile
CID 63881885
4-[[4-(ethylaminomethyl)phenoxy]methyl]pyridine-2-carbonitrile
CID 63889419
4-[[(2,4-dimethoxyphenyl)methylamino]methyl]pyridine-2-carbonitrile
CID 63880762

Frequently Asked Questions

What is the IUPAC name of 4-[[(3-ethoxyphenyl)methylamino]methyl]pyridine-2-carbonitrile?
The IUPAC name of 4-[[(3-ethoxyphenyl)methylamino]methyl]pyridine-2-carbonitrile (CID 63881515) is 4-[[(3-ethoxyphenyl)methylamino]methyl]pyridine-2-carbonitrile.
What is the SMILES notation for 4-[[(3-ethoxyphenyl)methylamino]methyl]pyridine-2-carbonitrile?
The canonical SMILES for 4-[[(3-ethoxyphenyl)methylamino]methyl]pyridine-2-carbonitrile is CCOc1cccc(CNCc2ccnc(C#N)c2)c1.
What is the InChIKey of 4-[[(3-ethoxyphenyl)methylamino]methyl]pyridine-2-carbonitrile?
The InChIKey is TXWOGTMSDQEHJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O/c1-2-20-16-5-3-4-13(9-16)11-18-12-14-6-7-19-15(8-14)10-17/h3-9,18H,2,11-12H2,1H3.
What are the key properties of 4-[[(3-ethoxyphenyl)methylamino]methyl]pyridine-2-carbonitrile?
4-[[(3-ethoxyphenyl)methylamino]methyl]pyridine-2-carbonitrile has a molecular weight of 267.33 g/mol, XLogP of 2.64, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3-ethoxyphenyl)methylamino]methyl]pyridine-2-carbonitrile is sourced from PubChem (CID 63881515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).