3-[(2-methoxy-5-methylphenyl)methylamino]propanamide

C12H18N2O2 — CID 43423932

IUPAC3-[(2-methoxy-5-methylphenyl)methylamino]propanamide
SMILESCOc1ccc(C)cc1CNCCC(N)=O
InChIInChI=1S/C12H18N2O2/c1-9-3-4-11(16-2)10(7-9)8-14-6-5-12(13)15/h3-4,7,14H,5-6,8H2,1-2H3,(H2,13,15)
InChIKeyBQDHDUYPLXOZIH-UHFFFAOYSA-N
MW222.29 g/mol
LogP0.97
Rot. Bonds6

About 3-[(2-methoxy-5-methylphenyl)methylamino]propanamide

3-[(2-methoxy-5-methylphenyl)methylamino]propanamide (PubChem CID 43423932) has the molecular formula C12H18N2O2 and a molecular weight of 222.29 g/mol. Its IUPAC name is 3-[(2-methoxy-5-methylphenyl)methylamino]propanamide.

Molecular Properties

Compound Name3-[(2-methoxy-5-methylphenyl)methylamino]propanamide
PubChem CID43423932
Molecular FormulaC12H18N2O2
Molecular Weight222.29 g/mol
Exact Mass222.14
IUPAC Name3-[(2-methoxy-5-methylphenyl)methylamino]propanamide
SMILESCOc1ccc(C)cc1CNCCC(N)=O
InChIInChI=1S/C12H18N2O2/c1-9-3-4-11(16-2)10(7-9)8-14-6-5-12(13)15/h3-4,7,14H,5-6,8H2,1-2H3,(H2,13,15)
InChIKeyBQDHDUYPLXOZIH-UHFFFAOYSA-N
XLogP0.97
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(2-methoxy-5-methylphenyl)methylamino]butanoic acid
CID 43473831
3-[(2,3,4-trimethoxyphenyl)methylamino]propanamide
CID 43553337
N'-[(2-methoxy-5-methylphenyl)methyl]butane-1,4-diamine
CID 60894902
6-[(2-methoxy-5-methylphenyl)methylamino]-4,4-dimethylhexanoic acid
CID 65287390
N-[(2-methoxy-5-methylphenyl)methyl]-2-methylsulfinylethanamine
CID 115632611
2-amino-3-[(2-methoxy-5-methylphenyl)methylamino]propanoic acid
CID 115240648
methyl 4-[2-[(2-methoxyethylamino)methyl]-4-methylphenoxy]butanoate
CID 63324887
N-[(2-methoxy-5-methylphenyl)methyl]-2-methylsulfanylethanamine
CID 60663713
3-methoxy-N-[(2-methoxy-5-methylphenyl)methyl]propan-1-amine
CID 43406573
methyl 3-[2-(2-methoxy-5-methylphenyl)ethylamino]propanoate
CID 115232481
N-[(2-methoxy-5-methylphenyl)methyl]-3-sulfanylpropanamide
CID 115167821
N-[(2-methoxy-5-methylphenyl)methyl]acetamide
CID 110779845

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methoxy-5-methylphenyl)methylamino]propanamide?
The IUPAC name of 3-[(2-methoxy-5-methylphenyl)methylamino]propanamide (CID 43423932) is 3-[(2-methoxy-5-methylphenyl)methylamino]propanamide.
What is the SMILES notation for 3-[(2-methoxy-5-methylphenyl)methylamino]propanamide?
The canonical SMILES for 3-[(2-methoxy-5-methylphenyl)methylamino]propanamide is COc1ccc(C)cc1CNCCC(N)=O.
What is the InChIKey of 3-[(2-methoxy-5-methylphenyl)methylamino]propanamide?
The InChIKey is BQDHDUYPLXOZIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2/c1-9-3-4-11(16-2)10(7-9)8-14-6-5-12(13)15/h3-4,7,14H,5-6,8H2,1-2H3,(H2,13,15).
What are the key properties of 3-[(2-methoxy-5-methylphenyl)methylamino]propanamide?
3-[(2-methoxy-5-methylphenyl)methylamino]propanamide has a molecular weight of 222.29 g/mol, XLogP of 0.97, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methoxy-5-methylphenyl)methylamino]propanamide is sourced from PubChem (CID 43423932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).