3-[(2-hydroxy-3-methoxyphenyl)methylamino]propanenitrile

C11H14N2O2 — CID 28728331

IUPAC3-[(2-hydroxy-3-methoxyphenyl)methylamino]propanenitrile
SMILESCOc1cccc(CNCCC#N)c1O
InChIInChI=1S/C11H14N2O2/c1-15-10-5-2-4-9(11(10)14)8-13-7-3-6-12/h2,4-5,13-14H,3,7-8H2,1H3
InChIKeyBYVNPPZTTBTJDB-UHFFFAOYSA-N
MW206.24 g/mol
LogP1.40
Rot. Bonds5

About 3-[(2-hydroxy-3-methoxyphenyl)methylamino]propanenitrile

3-[(2-hydroxy-3-methoxyphenyl)methylamino]propanenitrile (PubChem CID 28728331) has the molecular formula C11H14N2O2 and a molecular weight of 206.24 g/mol. Its IUPAC name is 3-[(2-hydroxy-3-methoxyphenyl)methylamino]propanenitrile.

Molecular Properties

Compound Name3-[(2-hydroxy-3-methoxyphenyl)methylamino]propanenitrile
PubChem CID28728331
Molecular FormulaC11H14N2O2
Molecular Weight206.24 g/mol
Exact Mass206.11
IUPAC Name3-[(2-hydroxy-3-methoxyphenyl)methylamino]propanenitrile
SMILESCOc1cccc(CNCCC#N)c1O
InChIInChI=1S/C11H14N2O2/c1-15-10-5-2-4-9(11(10)14)8-13-7-3-6-12/h2,4-5,13-14H,3,7-8H2,1H3
InChIKeyBYVNPPZTTBTJDB-UHFFFAOYSA-N
XLogP1.40
TPSA65.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-methoxy-6-[(pent-4-ynylamino)methyl]phenol
CID 103701806
2-methoxy-6-[(2-methylsulfinylethylamino)methyl]phenol
CID 115632548
2-[(4-hydroxypentylamino)methyl]-6-methoxyphenol
CID 107267707
2-methoxy-6-[(2-pyridin-4-ylethylamino)methyl]phenol
CID 54943974
2-methoxy-6-[(5,5,5-trifluoropentylamino)methyl]phenol
CID 115491524
3-[(4-methoxynaphthalen-1-yl)methylamino]propanenitrile
CID 78974976
2-[(2,3-dimethylbutylamino)methyl]-6-methoxyphenol
CID 64569461
N,N'-bis[(2-hydroxy-3-methoxyphenyl)methyl]oxamide
CID 139206905
3-[(2,4-dimethoxyphenyl)methylamino]propanenitrile
CID 28728146
2-hydroxy-N-[2-[(2-hydroxy-3-methoxyphenyl)methylamino]ethyl]benzamide;manganese
CID 67560329
2-[(2-ethoxypropylamino)methyl]-6-methoxyphenol
CID 115655699
2-methoxy-6-[[(1-methyl-1,2,4-triazol-3-yl)methylamino]methyl]phenol
CID 103884327

Frequently Asked Questions

What is the IUPAC name of 3-[(2-hydroxy-3-methoxyphenyl)methylamino]propanenitrile?
The IUPAC name of 3-[(2-hydroxy-3-methoxyphenyl)methylamino]propanenitrile (CID 28728331) is 3-[(2-hydroxy-3-methoxyphenyl)methylamino]propanenitrile.
What is the SMILES notation for 3-[(2-hydroxy-3-methoxyphenyl)methylamino]propanenitrile?
The canonical SMILES for 3-[(2-hydroxy-3-methoxyphenyl)methylamino]propanenitrile is COc1cccc(CNCCC#N)c1O.
What is the InChIKey of 3-[(2-hydroxy-3-methoxyphenyl)methylamino]propanenitrile?
The InChIKey is BYVNPPZTTBTJDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O2/c1-15-10-5-2-4-9(11(10)14)8-13-7-3-6-12/h2,4-5,13-14H,3,7-8H2,1H3.
What are the key properties of 3-[(2-hydroxy-3-methoxyphenyl)methylamino]propanenitrile?
3-[(2-hydroxy-3-methoxyphenyl)methylamino]propanenitrile has a molecular weight of 206.24 g/mol, XLogP of 1.40, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-hydroxy-3-methoxyphenyl)methylamino]propanenitrile is sourced from PubChem (CID 28728331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).