3-methoxy-2-[(1-prop-2-ynylpiperidin-4-yl)amino]benzonitrile

C16H19N3O — CID 107466782

IUPAC3-methoxy-2-[(1-prop-2-ynylpiperidin-4-yl)amino]benzonitrile
SMILESC#CCN1CCC(Nc2c(C#N)cccc2OC)CC1
InChIInChI=1S/C16H19N3O/c1-3-9-19-10-7-14(8-11-19)18-16-13(12-17)5-4-6-15(16)20-2/h1,4-6,14,18H,7-11H2,2H3
InChIKeyHAURDVJJXIEFEJ-UHFFFAOYSA-N
MW269.35 g/mol
LogP2.08
Rot. Bonds4

About 3-methoxy-2-[(1-prop-2-ynylpiperidin-4-yl)amino]benzonitrile

3-methoxy-2-[(1-prop-2-ynylpiperidin-4-yl)amino]benzonitrile (PubChem CID 107466782) has the molecular formula C16H19N3O and a molecular weight of 269.35 g/mol. Its IUPAC name is 3-methoxy-2-[(1-prop-2-ynylpiperidin-4-yl)amino]benzonitrile.

Molecular Properties

Compound Name3-methoxy-2-[(1-prop-2-ynylpiperidin-4-yl)amino]benzonitrile
PubChem CID107466782
Molecular FormulaC16H19N3O
Molecular Weight269.35 g/mol
Exact Mass269.15
IUPAC Name3-methoxy-2-[(1-prop-2-ynylpiperidin-4-yl)amino]benzonitrile
SMILESC#CCN1CCC(Nc2c(C#N)cccc2OC)CC1
InChIInChI=1S/C16H19N3O/c1-3-9-19-10-7-14(8-11-19)18-16-13(12-17)5-4-6-15(16)20-2/h1,4-6,14,18H,7-11H2,2H3
InChIKeyHAURDVJJXIEFEJ-UHFFFAOYSA-N
XLogP2.08
TPSA48.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.35
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(4-hydroxycyclohexyl)amino]-3-methoxybenzonitrile
CID 107466646
N-(4,5-dimethoxy-2-methylphenyl)-1-prop-2-ynylpiperidin-4-amine
CID 43785160
2-[(3-ethylcyclohexyl)amino]-3-methoxybenzonitrile
CID 107466643
2-[(1-cyclopropyl-5-methylpyrrolidin-3-yl)amino]-3-methoxybenzonitrile
CID 107466821
2-[(1,1-dioxothiolan-3-yl)amino]-3-methoxybenzonitrile
CID 107467134
4-methoxy-3-[(1-prop-2-ynylpiperidin-4-yl)amino]benzamide
CID 43789041
N-(2-bromo-6-fluorophenyl)-1-prop-2-ynylpiperidin-4-amine
CID 107598016
N-(3-methylphenyl)-1-prop-2-ynylpiperidin-4-amine
CID 43755634
N-(3-methoxy-2,4-dimethylphenyl)-1-prop-2-ynylpiperidin-4-amine
CID 43789706
3-methoxy-2-[(3-methylsulfonylcyclohexyl)amino]benzonitrile
CID 107467482
2-[(5-chloro-2,3-dihydro-1H-inden-2-yl)amino]-3-methoxybenzonitrile
CID 107466723
N-(3-ethynylphenyl)-1-prop-2-ynylpiperidin-4-amine
CID 43755521

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-2-[(1-prop-2-ynylpiperidin-4-yl)amino]benzonitrile?
The IUPAC name of 3-methoxy-2-[(1-prop-2-ynylpiperidin-4-yl)amino]benzonitrile (CID 107466782) is 3-methoxy-2-[(1-prop-2-ynylpiperidin-4-yl)amino]benzonitrile.
What is the SMILES notation for 3-methoxy-2-[(1-prop-2-ynylpiperidin-4-yl)amino]benzonitrile?
The canonical SMILES for 3-methoxy-2-[(1-prop-2-ynylpiperidin-4-yl)amino]benzonitrile is C#CCN1CCC(Nc2c(C#N)cccc2OC)CC1.
What is the InChIKey of 3-methoxy-2-[(1-prop-2-ynylpiperidin-4-yl)amino]benzonitrile?
The InChIKey is HAURDVJJXIEFEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O/c1-3-9-19-10-7-14(8-11-19)18-16-13(12-17)5-4-6-15(16)20-2/h1,4-6,14,18H,7-11H2,2H3.
What are the key properties of 3-methoxy-2-[(1-prop-2-ynylpiperidin-4-yl)amino]benzonitrile?
3-methoxy-2-[(1-prop-2-ynylpiperidin-4-yl)amino]benzonitrile has a molecular weight of 269.35 g/mol, XLogP of 2.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-2-[(1-prop-2-ynylpiperidin-4-yl)amino]benzonitrile is sourced from PubChem (CID 107466782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).