5-[[2-(dimethylamino)ethylamino]methyl]-2-methoxybenzonitrile

C13H19N3O — CID 65336385

IUPAC5-[[2-(dimethylamino)ethylamino]methyl]-2-methoxybenzonitrile
SMILESCOc1ccc(CNCCN(C)C)cc1C#N
InChIInChI=1S/C13H19N3O/c1-16(2)7-6-15-10-11-4-5-13(17-3)12(8-11)9-14/h4-5,8,15H,6-7,10H2,1-3H3
InChIKeyYNSIEPXXFDPDLE-UHFFFAOYSA-N
MW233.31 g/mol
LogP1.22
Rot. Bonds6

About 5-[[2-(dimethylamino)ethylamino]methyl]-2-methoxybenzonitrile

5-[[2-(dimethylamino)ethylamino]methyl]-2-methoxybenzonitrile (PubChem CID 65336385) has the molecular formula C13H19N3O and a molecular weight of 233.31 g/mol. Its IUPAC name is 5-[[2-(dimethylamino)ethylamino]methyl]-2-methoxybenzonitrile.

Molecular Properties

Compound Name5-[[2-(dimethylamino)ethylamino]methyl]-2-methoxybenzonitrile
PubChem CID65336385
Molecular FormulaC13H19N3O
Molecular Weight233.31 g/mol
Exact Mass233.15
IUPAC Name5-[[2-(dimethylamino)ethylamino]methyl]-2-methoxybenzonitrile
SMILESCOc1ccc(CNCCN(C)C)cc1C#N
InChIInChI=1S/C13H19N3O/c1-16(2)7-6-15-10-11-4-5-13(17-3)12(8-11)9-14/h4-5,8,15H,6-7,10H2,1-3H3
InChIKeyYNSIEPXXFDPDLE-UHFFFAOYSA-N
XLogP1.22
TPSA48.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[2-(dimethylamino)ethyl]-2-methoxybenzonitrile
CID 117292810
3-[(3-cyano-4-methoxyphenyl)methylamino]-N,N-dimethylpropanamide
CID 65341239
5-[(4-hydroxybutylamino)methyl]-2-methoxybenzonitrile
CID 106840557
2-methoxy-5-[(pent-4-ynylamino)methyl]benzonitrile
CID 103701664
2-methoxy-5-[(3-phenylpropylamino)methyl]benzonitrile
CID 65336201
2-methoxy-5-[(4-methylsulfanylbutylamino)methyl]benzonitrile
CID 113243220
3-[(3-cyano-4-methoxyphenyl)methylamino]propanamide
CID 65335970
5-[[[4-(hydroxymethyl)phenyl]methylamino]methyl]-2-methoxybenzonitrile
CID 107230018
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-(cyclopropylmethoxy)ethylamino]methyl]-2-methoxybenzonitrile
CID 103699306

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(dimethylamino)ethylamino]methyl]-2-methoxybenzonitrile?
The IUPAC name of 5-[[2-(dimethylamino)ethylamino]methyl]-2-methoxybenzonitrile (CID 65336385) is 5-[[2-(dimethylamino)ethylamino]methyl]-2-methoxybenzonitrile.
What is the SMILES notation for 5-[[2-(dimethylamino)ethylamino]methyl]-2-methoxybenzonitrile?
The canonical SMILES for 5-[[2-(dimethylamino)ethylamino]methyl]-2-methoxybenzonitrile is COc1ccc(CNCCN(C)C)cc1C#N.
What is the InChIKey of 5-[[2-(dimethylamino)ethylamino]methyl]-2-methoxybenzonitrile?
The InChIKey is YNSIEPXXFDPDLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O/c1-16(2)7-6-15-10-11-4-5-13(17-3)12(8-11)9-14/h4-5,8,15H,6-7,10H2,1-3H3.
What are the key properties of 5-[[2-(dimethylamino)ethylamino]methyl]-2-methoxybenzonitrile?
5-[[2-(dimethylamino)ethylamino]methyl]-2-methoxybenzonitrile has a molecular weight of 233.31 g/mol, XLogP of 1.22, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(dimethylamino)ethylamino]methyl]-2-methoxybenzonitrile is sourced from PubChem (CID 65336385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).