3-[(2,4-dimethoxyphenyl)methylamino]propanenitrile

C12H16N2O2 — CID 28728146

IUPAC3-[(2,4-dimethoxyphenyl)methylamino]propanenitrile
SMILESCOc1ccc(CNCCC#N)c(OC)c1
InChIInChI=1S/C12H16N2O2/c1-15-11-5-4-10(12(8-11)16-2)9-14-7-3-6-13/h4-5,8,14H,3,7,9H2,1-2H3
InChIKeyDYHZGVPFNNVLIR-UHFFFAOYSA-N
MW220.27 g/mol
LogP1.71
Rot. Bonds6

About 3-[(2,4-dimethoxyphenyl)methylamino]propanenitrile

3-[(2,4-dimethoxyphenyl)methylamino]propanenitrile (PubChem CID 28728146) has the molecular formula C12H16N2O2 and a molecular weight of 220.27 g/mol. Its IUPAC name is 3-[(2,4-dimethoxyphenyl)methylamino]propanenitrile.

Molecular Properties

Compound Name3-[(2,4-dimethoxyphenyl)methylamino]propanenitrile
PubChem CID28728146
Molecular FormulaC12H16N2O2
Molecular Weight220.27 g/mol
Exact Mass220.12
IUPAC Name3-[(2,4-dimethoxyphenyl)methylamino]propanenitrile
SMILESCOc1ccc(CNCCC#N)c(OC)c1
InChIInChI=1S/C12H16N2O2/c1-15-11-5-4-10(12(8-11)16-2)9-14-7-3-6-13/h4-5,8,14H,3,7,9H2,1-2H3
InChIKeyDYHZGVPFNNVLIR-UHFFFAOYSA-N
XLogP1.71
TPSA54.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 51.71
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

2-[(2,4-dimethoxyphenyl)methylamino]ethanethiol
CID 115223928
5-[5-methoxy-2-[(2-methoxyethylamino)methyl]phenoxy]pentanenitrile
CID 63058679
N'-[(2,4-dimethoxyphenyl)methyl]-N-ethylpropane-1,3-diamine
CID 17215620
N-[(2,4-dimethoxyphenyl)methyl]-3-fluoropropan-1-amine
CID 81105409
2-[2-[(2,4-dimethoxyphenyl)methylamino]ethylamino]ethanol;dihydrochloride
CID 17295831
N-[(2,4-dimethoxyphenyl)methyl]heptan-1-amine
CID 4719115
N-[(2,4-dimethoxyphenyl)methyl]hexan-1-amine
CID 4722370
N-[(2,4-dimethoxyphenyl)methyl]prop-2-yn-1-amine;ethane
CID 171535788
methyl 3-[(2,4-dimethoxyphenyl)methylamino]propanoate
CID 11844508
N-[(2,4-dimethoxyphenyl)methyl]-3-ethoxypropan-1-amine
CID 4105922
2-[(2,4-dimethoxyphenyl)methylamino]ethylcarbamic acid
CID 155211996
N-[(2,4-dimethoxyphenyl)methyl]-2-phenylethanamine;hydrochloride
CID 17293467

Frequently Asked Questions

What is the IUPAC name of 3-[(2,4-dimethoxyphenyl)methylamino]propanenitrile?
The IUPAC name of 3-[(2,4-dimethoxyphenyl)methylamino]propanenitrile (CID 28728146) is 3-[(2,4-dimethoxyphenyl)methylamino]propanenitrile.
What is the SMILES notation for 3-[(2,4-dimethoxyphenyl)methylamino]propanenitrile?
The canonical SMILES for 3-[(2,4-dimethoxyphenyl)methylamino]propanenitrile is COc1ccc(CNCCC#N)c(OC)c1.
What is the InChIKey of 3-[(2,4-dimethoxyphenyl)methylamino]propanenitrile?
The InChIKey is DYHZGVPFNNVLIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2/c1-15-11-5-4-10(12(8-11)16-2)9-14-7-3-6-13/h4-5,8,14H,3,7,9H2,1-2H3.
What are the key properties of 3-[(2,4-dimethoxyphenyl)methylamino]propanenitrile?
3-[(2,4-dimethoxyphenyl)methylamino]propanenitrile has a molecular weight of 220.27 g/mol, XLogP of 1.71, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,4-dimethoxyphenyl)methylamino]propanenitrile is sourced from PubChem (CID 28728146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).