3-[(3-chloro-6-methoxy-2,4-dimethylphenyl)methylamino]propanoic acid

C13H18ClNO3 — CID 98033447

IUPAC3-[(3-chloro-6-methoxy-2,4-dimethylphenyl)methylamino]propanoic acid
SMILESCOc1cc(C)c(Cl)c(C)c1CNCCC(=O)O
InChIInChI=1S/C13H18ClNO3/c1-8-6-11(18-3)10(9(2)13(8)14)7-15-5-4-12(16)17/h6,15H,4-5,7H2,1-3H3,(H,16,17)
InChIKeyMCATUFDQAXTWPC-UHFFFAOYSA-N
MW271.74 g/mol
LogP2.53
Rot. Bonds6

About 3-[(3-chloro-6-methoxy-2,4-dimethylphenyl)methylamino]propanoic acid

3-[(3-chloro-6-methoxy-2,4-dimethylphenyl)methylamino]propanoic acid (PubChem CID 98033447) has the molecular formula C13H18ClNO3 and a molecular weight of 271.74 g/mol. Its IUPAC name is 3-[(3-chloro-6-methoxy-2,4-dimethylphenyl)methylamino]propanoic acid.

Molecular Properties

Compound Name3-[(3-chloro-6-methoxy-2,4-dimethylphenyl)methylamino]propanoic acid
PubChem CID98033447
Molecular FormulaC13H18ClNO3
Molecular Weight271.74 g/mol
Exact Mass271.10
IUPAC Name3-[(3-chloro-6-methoxy-2,4-dimethylphenyl)methylamino]propanoic acid
SMILESCOc1cc(C)c(Cl)c(C)c1CNCCC(=O)O
InChIInChI=1S/C13H18ClNO3/c1-8-6-11(18-3)10(9(2)13(8)14)7-15-5-4-12(16)17/h6,15H,4-5,7H2,1-3H3,(H,16,17)
InChIKeyMCATUFDQAXTWPC-UHFFFAOYSA-N
XLogP2.53
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.74
LogP ≤ 52.53
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

ethyl N-[(3-chloro-6-methoxy-2,4-dimethylphenyl)methyl]carbamate
CID 110782966
3-[(4-methoxy-2,5-dimethylphenyl)methylamino]propanoic acid
CID 98784083
3-[(2-bromo-4,6-dimethoxyphenyl)methylamino]propanoic acid
CID 120913155
2-(3-chloro-6-methoxy-2,4-dimethylphenyl)-N-[3-(dimethylamino)propyl]acetamide
CID 110769484
3-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylamino]propanoic acid
CID 104663774
N'-[2-(3-chloro-6-methoxy-2,4-dimethylphenyl)ethyl]ethane-1,2-diamine
CID 115195431
1-[2-(3-chloro-6-methoxy-2,4-dimethylphenyl)ethylamino]propan-2-ol
CID 112513727
3-[(5-chloro-2-ethoxy-3-methoxyphenyl)methylamino]propanoic acid
CID 102536589
1-[2-(3-chloro-6-methoxy-2,4-dimethylphenyl)ethyl]-3-propan-2-ylurea
CID 110775927
N-[2-(3-chloro-6-methoxy-2,4-dimethylphenyl)ethyl]methanesulfonamide
CID 110789568
2-[(2,6-dimethoxy-4-methylphenyl)methylamino]acetic acid;ethane
CID 145435875
3-(3-chloro-6-methoxy-2,4-dimethylphenyl)propanethioamide
CID 83938122

Frequently Asked Questions

What is the IUPAC name of 3-[(3-chloro-6-methoxy-2,4-dimethylphenyl)methylamino]propanoic acid?
The IUPAC name of 3-[(3-chloro-6-methoxy-2,4-dimethylphenyl)methylamino]propanoic acid (CID 98033447) is 3-[(3-chloro-6-methoxy-2,4-dimethylphenyl)methylamino]propanoic acid.
What is the SMILES notation for 3-[(3-chloro-6-methoxy-2,4-dimethylphenyl)methylamino]propanoic acid?
The canonical SMILES for 3-[(3-chloro-6-methoxy-2,4-dimethylphenyl)methylamino]propanoic acid is COc1cc(C)c(Cl)c(C)c1CNCCC(=O)O.
What is the InChIKey of 3-[(3-chloro-6-methoxy-2,4-dimethylphenyl)methylamino]propanoic acid?
The InChIKey is MCATUFDQAXTWPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO3/c1-8-6-11(18-3)10(9(2)13(8)14)7-15-5-4-12(16)17/h6,15H,4-5,7H2,1-3H3,(H,16,17).
What are the key properties of 3-[(3-chloro-6-methoxy-2,4-dimethylphenyl)methylamino]propanoic acid?
3-[(3-chloro-6-methoxy-2,4-dimethylphenyl)methylamino]propanoic acid has a molecular weight of 271.74 g/mol, XLogP of 2.53, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chloro-6-methoxy-2,4-dimethylphenyl)methylamino]propanoic acid is sourced from PubChem (CID 98033447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).