4-methoxy-3-[5-[(propan-2-ylamino)methyl]-3-pyridinyl]benzonitrile

C17H19N3O — CID 106951034

IUPAC4-methoxy-3-[5-[(propan-2-ylamino)methyl]-3-pyridinyl]benzonitrile
SMILESCOc1ccc(C#N)cc1-c1cncc(CNC(C)C)c1
InChIInChI=1S/C17H19N3O/c1-12(2)20-10-14-6-15(11-19-9-14)16-7-13(8-18)4-5-17(16)21-3/h4-7,9,11-12,20H,10H2,1-3H3
InChIKeyPWHSNHNEWCISQC-UHFFFAOYSA-N
MW281.36 g/mol
LogP3.13
Rot. Bonds5

About 4-methoxy-3-[5-[(propan-2-ylamino)methyl]-3-pyridinyl]benzonitrile

4-methoxy-3-[5-[(propan-2-ylamino)methyl]-3-pyridinyl]benzonitrile (PubChem CID 106951034) has the molecular formula C17H19N3O and a molecular weight of 281.36 g/mol. Its IUPAC name is 4-methoxy-3-[5-[(propan-2-ylamino)methyl]-3-pyridinyl]benzonitrile.

Molecular Properties

Compound Name4-methoxy-3-[5-[(propan-2-ylamino)methyl]-3-pyridinyl]benzonitrile
PubChem CID106951034
Molecular FormulaC17H19N3O
Molecular Weight281.36 g/mol
Exact Mass281.15
IUPAC Name4-methoxy-3-[5-[(propan-2-ylamino)methyl]-3-pyridinyl]benzonitrile
SMILESCOc1ccc(C#N)cc1-c1cncc(CNC(C)C)c1
InChIInChI=1S/C17H19N3O/c1-12(2)20-10-14-6-15(11-19-9-14)16-7-13(8-18)4-5-17(16)21-3/h4-7,9,11-12,20H,10H2,1-3H3
InChIKeyPWHSNHNEWCISQC-UHFFFAOYSA-N
XLogP3.13
TPSA57.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-methoxy-3-[4-[(propan-2-ylamino)methyl]phenyl]benzonitrile
CID 106951045
5-(2,5-dimethoxyphenyl)pyridine-3-carbonitrile
CID 82117371
3-[3-(ethylaminomethyl)phenyl]-4-methoxybenzonitrile
CID 106951070
N-[[3-(5-chloro-2-methoxyphenyl)phenyl]methyl]propan-2-amine
CID 61033468
4-methoxy-3-[1-(2-methylpropyl)pyrazol-4-yl]benzonitrile
CID 172914962
3-[4-[(propan-2-ylamino)methyl]phenyl]benzonitrile
CID 54912123
N-[[5-(1,5-dimethylpyrazol-4-yl)-3-pyridinyl]methyl]propan-2-amine
CID 113469801
3-[3-(aminomethyl)-4-methoxyphenyl]-4-methoxybenzonitrile
CID 106951075
3-[2-[1-(ethylamino)ethyl]phenyl]-4-methoxybenzonitrile
CID 106951069
3-methoxy-4-[(5-methyl-3-pyridinyl)methoxy]benzonitrile
CID 102881171
tert-butyl N-[[3-(5-cyano-2-methoxyphenyl)phenyl]methyl]carbamate
CID 86607705
3-[3-(ethylaminomethyl)-4-fluorophenyl]-4-methoxybenzonitrile
CID 106951097

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-[5-[(propan-2-ylamino)methyl]-3-pyridinyl]benzonitrile?
The IUPAC name of 4-methoxy-3-[5-[(propan-2-ylamino)methyl]-3-pyridinyl]benzonitrile (CID 106951034) is 4-methoxy-3-[5-[(propan-2-ylamino)methyl]-3-pyridinyl]benzonitrile.
What is the SMILES notation for 4-methoxy-3-[5-[(propan-2-ylamino)methyl]-3-pyridinyl]benzonitrile?
The canonical SMILES for 4-methoxy-3-[5-[(propan-2-ylamino)methyl]-3-pyridinyl]benzonitrile is COc1ccc(C#N)cc1-c1cncc(CNC(C)C)c1.
What is the InChIKey of 4-methoxy-3-[5-[(propan-2-ylamino)methyl]-3-pyridinyl]benzonitrile?
The InChIKey is PWHSNHNEWCISQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O/c1-12(2)20-10-14-6-15(11-19-9-14)16-7-13(8-18)4-5-17(16)21-3/h4-7,9,11-12,20H,10H2,1-3H3.
What are the key properties of 4-methoxy-3-[5-[(propan-2-ylamino)methyl]-3-pyridinyl]benzonitrile?
4-methoxy-3-[5-[(propan-2-ylamino)methyl]-3-pyridinyl]benzonitrile has a molecular weight of 281.36 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-[5-[(propan-2-ylamino)methyl]-3-pyridinyl]benzonitrile is sourced from PubChem (CID 106951034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).