2-methoxy-5-[[2-(3-methylbutoxy)ethylamino]methyl]benzonitrile

C16H24N2O2 — CID 65340715

IUPAC2-methoxy-5-[[2-(3-methylbutoxy)ethylamino]methyl]benzonitrile
SMILESCOc1ccc(CNCCOCCC(C)C)cc1C#N
InChIInChI=1S/C16H24N2O2/c1-13(2)6-8-20-9-7-18-12-14-4-5-16(19-3)15(10-14)11-17/h4-5,10,13,18H,6-9,12H2,1-3H3
InChIKeyFLYQTXLZYYYPDO-UHFFFAOYSA-N
MW276.38 g/mol
LogP2.72
Rot. Bonds9

About 2-methoxy-5-[[2-(3-methylbutoxy)ethylamino]methyl]benzonitrile

2-methoxy-5-[[2-(3-methylbutoxy)ethylamino]methyl]benzonitrile (PubChem CID 65340715) has the molecular formula C16H24N2O2 and a molecular weight of 276.38 g/mol. Its IUPAC name is 2-methoxy-5-[[2-(3-methylbutoxy)ethylamino]methyl]benzonitrile.

Molecular Properties

Compound Name2-methoxy-5-[[2-(3-methylbutoxy)ethylamino]methyl]benzonitrile
PubChem CID65340715
Molecular FormulaC16H24N2O2
Molecular Weight276.38 g/mol
Exact Mass276.18
IUPAC Name2-methoxy-5-[[2-(3-methylbutoxy)ethylamino]methyl]benzonitrile
SMILESCOc1ccc(CNCCOCCC(C)C)cc1C#N
InChIInChI=1S/C16H24N2O2/c1-13(2)6-8-20-9-7-18-12-14-4-5-16(19-3)15(10-14)11-17/h4-5,10,13,18H,6-9,12H2,1-3H3
InChIKeyFLYQTXLZYYYPDO-UHFFFAOYSA-N
XLogP2.72
TPSA54.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-methoxy-5-[[2-(3-methylbutoxy)ethylamino]methyl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(3,4-dimethoxyphenyl)methyl]-2-(3-methylbutoxy)ethanamine
CID 61483916
5-[[2-(cyclopropylmethoxy)ethylamino]methyl]-2-methoxybenzonitrile
CID 103699306
2-methoxy-5-[[3-(2-methoxyethoxy)propylamino]methyl]benzonitrile
CID 65336445
5-[(4-hydroxypentylamino)methyl]-2-methoxybenzonitrile
CID 107267897
2-methoxy-5-[(2-phenylsulfanylethylamino)methyl]benzonitrile
CID 65340709
5-[[2-(dimethylamino)ethylamino]methyl]-2-methoxybenzonitrile
CID 65336385
4-[(2-but-3-enoxyethylamino)methyl]-2-methoxybenzonitrile
CID 106401811
5-[(4-hydroxybutylamino)methyl]-2-methoxybenzonitrile
CID 106840557
2-methoxy-5-[(pent-4-ynylamino)methyl]benzonitrile
CID 103701664
5-[[(2-hydroxy-3-methylbutyl)amino]methyl]-2-methoxybenzonitrile
CID 113243204
2-methoxy-5-[(3-phenylpropylamino)methyl]benzonitrile
CID 65336201
3-[(3-cyano-4-methoxyphenyl)methylamino]propanamide
CID 65335970

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-[[2-(3-methylbutoxy)ethylamino]methyl]benzonitrile?
The IUPAC name of 2-methoxy-5-[[2-(3-methylbutoxy)ethylamino]methyl]benzonitrile (CID 65340715) is 2-methoxy-5-[[2-(3-methylbutoxy)ethylamino]methyl]benzonitrile.
What is the SMILES notation for 2-methoxy-5-[[2-(3-methylbutoxy)ethylamino]methyl]benzonitrile?
The canonical SMILES for 2-methoxy-5-[[2-(3-methylbutoxy)ethylamino]methyl]benzonitrile is COc1ccc(CNCCOCCC(C)C)cc1C#N.
What is the InChIKey of 2-methoxy-5-[[2-(3-methylbutoxy)ethylamino]methyl]benzonitrile?
The InChIKey is FLYQTXLZYYYPDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2/c1-13(2)6-8-20-9-7-18-12-14-4-5-16(19-3)15(10-14)11-17/h4-5,10,13,18H,6-9,12H2,1-3H3.
What are the key properties of 2-methoxy-5-[[2-(3-methylbutoxy)ethylamino]methyl]benzonitrile?
2-methoxy-5-[[2-(3-methylbutoxy)ethylamino]methyl]benzonitrile has a molecular weight of 276.38 g/mol, XLogP of 2.72, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-[[2-(3-methylbutoxy)ethylamino]methyl]benzonitrile is sourced from PubChem (CID 65340715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).