3-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylamino]-N-methylpropanamide

C12H17ClN2O3 — CID 104646206

IUPAC3-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylamino]-N-methylpropanamide
SMILESCNC(=O)CCNCc1cc(Cl)cc(OC)c1O
InChIInChI=1S/C12H17ClN2O3/c1-14-11(16)3-4-15-7-8-5-9(13)6-10(18-2)12(8)17/h5-6,15,17H,3-4,7H2,1-2H3,(H,14,16)
InChIKeyKJTYPUNAWUAJDX-UHFFFAOYSA-N
MW272.73 g/mol
LogP1.28
Rot. Bonds6

About 3-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylamino]-N-methylpropanamide

3-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylamino]-N-methylpropanamide (PubChem CID 104646206) has the molecular formula C12H17ClN2O3 and a molecular weight of 272.73 g/mol. Its IUPAC name is 3-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylamino]-N-methylpropanamide.

Molecular Properties

Compound Name3-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylamino]-N-methylpropanamide
PubChem CID104646206
Molecular FormulaC12H17ClN2O3
Molecular Weight272.73 g/mol
Exact Mass272.09
IUPAC Name3-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylamino]-N-methylpropanamide
SMILESCNC(=O)CCNCc1cc(Cl)cc(OC)c1O
InChIInChI=1S/C12H17ClN2O3/c1-14-11(16)3-4-15-7-8-5-9(13)6-10(18-2)12(8)17/h5-6,15,17H,3-4,7H2,1-2H3,(H,14,16)
InChIKeyKJTYPUNAWUAJDX-UHFFFAOYSA-N
XLogP1.28
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.73
LogP ≤ 51.28
H-Bond Donors ≤ 53
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

3-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylamino]propanoic acid
CID 104663774
3-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylamino]-N-propylpropanamide
CID 104646157
2-[2-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylamino]ethoxy]acetamide
CID 106235635
4-chloro-2-methoxy-6-[(4-methoxybutylamino)methyl]phenol
CID 104646127
4-chloro-2-[(2-ethylsulfinylethylamino)methyl]-6-methoxyphenol
CID 104646346
4-chloro-2-methoxy-6-[(2-pyridin-4-ylethylamino)methyl]phenol
CID 104646490
4-chloro-2-methoxy-6-[[(4-methoxy-2,2-dimethylbutyl)amino]methyl]phenol
CID 104651095
4-chloro-2-methoxy-6-[(3-pyrrolidin-1-ylpropylamino)methyl]phenol
CID 104646604
4-chloro-2-[[(2-hydroxy-2-methylbutyl)amino]methyl]-6-methoxyphenol
CID 104646075
3-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylamino]propane-1,2-diol
CID 113438661
3-[(2-fluoro-3-methoxyphenyl)methylamino]-N-methylpropanamide
CID 104791725
3-[(4-methoxynaphthalen-1-yl)methylamino]-N-methylpropanamide
CID 78998463

Frequently Asked Questions

What is the IUPAC name of 3-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylamino]-N-methylpropanamide?
The IUPAC name of 3-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylamino]-N-methylpropanamide (CID 104646206) is 3-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylamino]-N-methylpropanamide.
What is the SMILES notation for 3-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylamino]-N-methylpropanamide?
The canonical SMILES for 3-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylamino]-N-methylpropanamide is CNC(=O)CCNCc1cc(Cl)cc(OC)c1O.
What is the InChIKey of 3-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylamino]-N-methylpropanamide?
The InChIKey is KJTYPUNAWUAJDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O3/c1-14-11(16)3-4-15-7-8-5-9(13)6-10(18-2)12(8)17/h5-6,15,17H,3-4,7H2,1-2H3,(H,14,16).
What are the key properties of 3-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylamino]-N-methylpropanamide?
3-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylamino]-N-methylpropanamide has a molecular weight of 272.73 g/mol, XLogP of 1.28, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylamino]-N-methylpropanamide is sourced from PubChem (CID 104646206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).