2-[(5-chloro-4-methoxy-2-methylphenyl)methyl-methylamino]acetic acid

C12H16ClNO3 — CID 82483229

IUPAC2-[(5-chloro-4-methoxy-2-methylphenyl)methyl-methylamino]acetic acid
SMILESCOc1cc(C)c(CN(C)CC(=O)O)cc1Cl
InChIInChI=1S/C12H16ClNO3/c1-8-4-11(17-3)10(13)5-9(8)6-14(2)7-12(15)16/h4-5H,6-7H2,1-3H3,(H,15,16)
InChIKeyXSJNAMODDVROJB-UHFFFAOYSA-N
MW257.72 g/mol
LogP2.17
Rot. Bonds5

About 2-[(5-chloro-4-methoxy-2-methylphenyl)methyl-methylamino]acetic acid

2-[(5-chloro-4-methoxy-2-methylphenyl)methyl-methylamino]acetic acid (PubChem CID 82483229) has the molecular formula C12H16ClNO3 and a molecular weight of 257.72 g/mol. Its IUPAC name is 2-[(5-chloro-4-methoxy-2-methylphenyl)methyl-methylamino]acetic acid.

Molecular Properties

Compound Name2-[(5-chloro-4-methoxy-2-methylphenyl)methyl-methylamino]acetic acid
PubChem CID82483229
Molecular FormulaC12H16ClNO3
Molecular Weight257.72 g/mol
Exact Mass257.08
IUPAC Name2-[(5-chloro-4-methoxy-2-methylphenyl)methyl-methylamino]acetic acid
SMILESCOc1cc(C)c(CN(C)CC(=O)O)cc1Cl
InChIInChI=1S/C12H16ClNO3/c1-8-4-11(17-3)10(13)5-9(8)6-14(2)7-12(15)16/h4-5H,6-7H2,1-3H3,(H,15,16)
InChIKeyXSJNAMODDVROJB-UHFFFAOYSA-N
XLogP2.17
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.72
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(5-chloro-4-methoxy-2-methylphenyl)methyl-methylamino]acetamide
CID 115259987
1-(5-chloro-4-methoxy-2-methylphenyl)-N,N-dimethylmethanamine
CID 70849706
4-[(5-chloro-4-methoxy-2-methylphenyl)methyl-methylamino]butanenitrile
CID 115231812
[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]methanol
CID 115229170
4-[(5-chloro-2-methoxy-4-methylphenyl)methyl-methylamino]butan-2-one
CID 115235800
N-[(5-chloro-4-methoxy-2-methylphenyl)methyl]-2-oxoacetamide
CID 115166223
2-(2,5-dichloro-4-methoxyphenyl)acetic acid
CID 5202225
2-[(2,4-dimethoxyphenyl)methyl-methylamino]acetic acid
CID 60712632
N-(2,3-dichlorophenyl)-2-[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]acetamide
CID 8550699
N-[2-(5-chloro-4-methoxy-2-methylphenyl)ethyl]acetamide
CID 110788808
1-chloro-5-(chloromethyl)-2-methoxy-4-methylbenzene
CID 82470035
methyl 3-(5-chloro-4-methoxy-2-methylphenyl)propanoate
CID 116927426

Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-4-methoxy-2-methylphenyl)methyl-methylamino]acetic acid?
The IUPAC name of 2-[(5-chloro-4-methoxy-2-methylphenyl)methyl-methylamino]acetic acid (CID 82483229) is 2-[(5-chloro-4-methoxy-2-methylphenyl)methyl-methylamino]acetic acid.
What is the SMILES notation for 2-[(5-chloro-4-methoxy-2-methylphenyl)methyl-methylamino]acetic acid?
The canonical SMILES for 2-[(5-chloro-4-methoxy-2-methylphenyl)methyl-methylamino]acetic acid is COc1cc(C)c(CN(C)CC(=O)O)cc1Cl.
What is the InChIKey of 2-[(5-chloro-4-methoxy-2-methylphenyl)methyl-methylamino]acetic acid?
The InChIKey is XSJNAMODDVROJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO3/c1-8-4-11(17-3)10(13)5-9(8)6-14(2)7-12(15)16/h4-5H,6-7H2,1-3H3,(H,15,16).
What are the key properties of 2-[(5-chloro-4-methoxy-2-methylphenyl)methyl-methylamino]acetic acid?
2-[(5-chloro-4-methoxy-2-methylphenyl)methyl-methylamino]acetic acid has a molecular weight of 257.72 g/mol, XLogP of 2.17, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-4-methoxy-2-methylphenyl)methyl-methylamino]acetic acid is sourced from PubChem (CID 82483229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).