4-methoxy-3-[(pent-3-ynylamino)methyl]benzonitrile

C14H16N2O — CID 116643677

IUPAC4-methoxy-3-[(pent-3-ynylamino)methyl]benzonitrile
SMILESCC#CCCNCc1cc(C#N)ccc1OC
InChIInChI=1S/C14H16N2O/c1-3-4-5-8-16-11-13-9-12(10-15)6-7-14(13)17-2/h6-7,9,16H,5,8,11H2,1-2H3
InChIKeyDHSNUSYBZVMCHL-UHFFFAOYSA-N
MW228.29 g/mol
LogP2.07
Rot. Bonds5

About 4-methoxy-3-[(pent-3-ynylamino)methyl]benzonitrile

4-methoxy-3-[(pent-3-ynylamino)methyl]benzonitrile (PubChem CID 116643677) has the molecular formula C14H16N2O and a molecular weight of 228.29 g/mol. Its IUPAC name is 4-methoxy-3-[(pent-3-ynylamino)methyl]benzonitrile.

Molecular Properties

Compound Name4-methoxy-3-[(pent-3-ynylamino)methyl]benzonitrile
PubChem CID116643677
Molecular FormulaC14H16N2O
Molecular Weight228.29 g/mol
Exact Mass228.13
IUPAC Name4-methoxy-3-[(pent-3-ynylamino)methyl]benzonitrile
SMILESCC#CCCNCc1cc(C#N)ccc1OC
InChIInChI=1S/C14H16N2O/c1-3-4-5-8-16-11-13-9-12(10-15)6-7-14(13)17-2/h6-7,9,16H,5,8,11H2,1-2H3
InChIKeyDHSNUSYBZVMCHL-UHFFFAOYSA-N
XLogP2.07
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-4-[(pent-3-ynylamino)methyl]benzonitrile
CID 114480868
4-methoxy-3-[[3-[methyl(propan-2-yl)amino]propylamino]methyl]benzonitrile
CID 106045654
4-methoxy-3-[(2,3,3-trimethylbutylamino)methyl]benzonitrile
CID 83143462
4-methoxy-3-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]methyl]benzonitrile
CID 106416355
4-methoxy-3-[[2-(1,2,4-oxadiazol-5-yl)ethylamino]methyl]benzonitrile
CID 106399512
3-[[(4-hydroxycyclohexyl)methylamino]methyl]-4-methoxybenzonitrile
CID 106133266
4-methoxy-3-[[(4-methyl-3-pyridinyl)methylamino]methyl]benzonitrile
CID 114955600
4-methoxy-3-[[(3-methyl-4-pyridinyl)methylamino]methyl]benzonitrile
CID 114699786
3-[[1-(dimethylamino)propan-2-ylamino]methyl]-4-methoxybenzonitrile
CID 82937751
3-[(5-cyano-2-methoxyphenyl)methylamino]-2,2-dimethylpropanamide
CID 106276677
3-[[[1-(2-hydroxyethyl)cyclopropyl]methylamino]methyl]-4-methoxybenzonitrile
CID 114756535
4-methoxy-3-[[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]methyl]benzonitrile
CID 106397885

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-[(pent-3-ynylamino)methyl]benzonitrile?
The IUPAC name of 4-methoxy-3-[(pent-3-ynylamino)methyl]benzonitrile (CID 116643677) is 4-methoxy-3-[(pent-3-ynylamino)methyl]benzonitrile.
What is the SMILES notation for 4-methoxy-3-[(pent-3-ynylamino)methyl]benzonitrile?
The canonical SMILES for 4-methoxy-3-[(pent-3-ynylamino)methyl]benzonitrile is CC#CCCNCc1cc(C#N)ccc1OC.
What is the InChIKey of 4-methoxy-3-[(pent-3-ynylamino)methyl]benzonitrile?
The InChIKey is DHSNUSYBZVMCHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O/c1-3-4-5-8-16-11-13-9-12(10-15)6-7-14(13)17-2/h6-7,9,16H,5,8,11H2,1-2H3.
What are the key properties of 4-methoxy-3-[(pent-3-ynylamino)methyl]benzonitrile?
4-methoxy-3-[(pent-3-ynylamino)methyl]benzonitrile has a molecular weight of 228.29 g/mol, XLogP of 2.07, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-[(pent-3-ynylamino)methyl]benzonitrile is sourced from PubChem (CID 116643677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).