3-[(3-cyano-4-methoxyphenyl)methylamino]propanamide

C12H15N3O2 — CID 65335970

IUPAC3-[(3-cyano-4-methoxyphenyl)methylamino]propanamide
SMILESCOc1ccc(CNCCC(N)=O)cc1C#N
InChIInChI=1S/C12H15N3O2/c1-17-11-3-2-9(6-10(11)7-13)8-15-5-4-12(14)16/h2-3,6,15H,4-5,8H2,1H3,(H2,14,16)
InChIKeyOEIFNABSWRHPOJ-UHFFFAOYSA-N
MW233.27 g/mol
LogP0.53
Rot. Bonds6

About 3-[(3-cyano-4-methoxyphenyl)methylamino]propanamide

3-[(3-cyano-4-methoxyphenyl)methylamino]propanamide (PubChem CID 65335970) has the molecular formula C12H15N3O2 and a molecular weight of 233.27 g/mol. Its IUPAC name is 3-[(3-cyano-4-methoxyphenyl)methylamino]propanamide.

Molecular Properties

Compound Name3-[(3-cyano-4-methoxyphenyl)methylamino]propanamide
PubChem CID65335970
Molecular FormulaC12H15N3O2
Molecular Weight233.27 g/mol
Exact Mass233.12
IUPAC Name3-[(3-cyano-4-methoxyphenyl)methylamino]propanamide
SMILESCOc1ccc(CNCCC(N)=O)cc1C#N
InChIInChI=1S/C12H15N3O2/c1-17-11-3-2-9(6-10(11)7-13)8-15-5-4-12(14)16/h2-3,6,15H,4-5,8H2,1H3,(H2,14,16)
InChIKeyOEIFNABSWRHPOJ-UHFFFAOYSA-N
XLogP0.53
TPSA88.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(3-cyano-4-methoxyphenyl)methylamino]-N,N-dimethylpropanamide
CID 65341239
5-[(4-hydroxybutylamino)methyl]-2-methoxybenzonitrile
CID 106840557
5-[(4-hydroxypentylamino)methyl]-2-methoxybenzonitrile
CID 107267897
methyl (2S)-2-[(3-cyano-4-methoxyphenyl)methylamino]propanoate
CID 65341138
5-[[2-(dimethylamino)ethylamino]methyl]-2-methoxybenzonitrile
CID 65336385
5-[[[4-(hydroxymethyl)phenyl]methylamino]methyl]-2-methoxybenzonitrile
CID 107230018
5-[(3,4-dimethoxyphenyl)methylamino]pentanamide
CID 106233498
2-methoxy-5-[(pent-4-ynylamino)methyl]benzonitrile
CID 103701664
2-methoxy-5-[[3-(2-methoxyethoxy)propylamino]methyl]benzonitrile
CID 65336445
3-[[3-(N'-hydroxycarbamimidoyl)-4-methoxyphenyl]methylamino]propanamide
CID 77065797
2-[(3-cyano-4-methoxyphenyl)methylamino]-N-(2-methoxyethyl)acetamide
CID 115651742
ethyl 4-[(4-cyano-3-methoxyphenyl)methylamino]butanoate
CID 106787556

Frequently Asked Questions

What is the IUPAC name of 3-[(3-cyano-4-methoxyphenyl)methylamino]propanamide?
The IUPAC name of 3-[(3-cyano-4-methoxyphenyl)methylamino]propanamide (CID 65335970) is 3-[(3-cyano-4-methoxyphenyl)methylamino]propanamide.
What is the SMILES notation for 3-[(3-cyano-4-methoxyphenyl)methylamino]propanamide?
The canonical SMILES for 3-[(3-cyano-4-methoxyphenyl)methylamino]propanamide is COc1ccc(CNCCC(N)=O)cc1C#N.
What is the InChIKey of 3-[(3-cyano-4-methoxyphenyl)methylamino]propanamide?
The InChIKey is OEIFNABSWRHPOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2/c1-17-11-3-2-9(6-10(11)7-13)8-15-5-4-12(14)16/h2-3,6,15H,4-5,8H2,1H3,(H2,14,16).
What are the key properties of 3-[(3-cyano-4-methoxyphenyl)methylamino]propanamide?
3-[(3-cyano-4-methoxyphenyl)methylamino]propanamide has a molecular weight of 233.27 g/mol, XLogP of 0.53, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-cyano-4-methoxyphenyl)methylamino]propanamide is sourced from PubChem (CID 65335970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).