2-[(2-chloroacetyl)-[(2-methylphenyl)methyl]amino]acetic acid

C12H14ClNO3 — CID 166431920

IUPAC2-[(2-chloroacetyl)-[(2-methylphenyl)methyl]amino]acetic acid
SMILESCc1ccccc1CN(CC(=O)O)C(=O)CCl
InChIInChI=1S/C12H14ClNO3/c1-9-4-2-3-5-10(9)7-14(8-12(16)17)11(15)6-13/h2-5H,6-8H2,1H3,(H,16,17)
InChIKeyOFKIRDBNQDGNLK-UHFFFAOYSA-N
MW255.70 g/mol
LogP1.65
Rot. Bonds5

About 2-[(2-chloroacetyl)-[(2-methylphenyl)methyl]amino]acetic acid

2-[(2-chloroacetyl)-[(2-methylphenyl)methyl]amino]acetic acid (PubChem CID 166431920) has the molecular formula C12H14ClNO3 and a molecular weight of 255.70 g/mol. Its IUPAC name is 2-[(2-chloroacetyl)-[(2-methylphenyl)methyl]amino]acetic acid.

Molecular Properties

Compound Name2-[(2-chloroacetyl)-[(2-methylphenyl)methyl]amino]acetic acid
PubChem CID166431920
Molecular FormulaC12H14ClNO3
Molecular Weight255.70 g/mol
Exact Mass255.07
IUPAC Name2-[(2-chloroacetyl)-[(2-methylphenyl)methyl]amino]acetic acid
SMILESCc1ccccc1CN(CC(=O)O)C(=O)CCl
InChIInChI=1S/C12H14ClNO3/c1-9-4-2-3-5-10(9)7-14(8-12(16)17)11(15)6-13/h2-5H,6-8H2,1H3,(H,16,17)
InChIKeyOFKIRDBNQDGNLK-UHFFFAOYSA-N
XLogP1.65
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.70
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[ethyl-[(2-methylphenyl)methyl]amino]-4-oxobutanoic acid
CID 39351791
dichloromethane;2-(2-methylphenyl)acetic acid
CID 174962889
2-(2-methylphenyl)acetic acid
CID 67440217
3-[methyl-[(2-methylphenyl)methyl]amino]-3-oxopropanoic acid
CID 62231590
2-[(2-methylphenyl)methyl-prop-2-enylamino]acetic acid
CID 39243977
2-chloro-N-(2-fluorophenyl)-N-[(2-methylphenyl)methyl]acetamide
CID 39398782
2-[[methyl-[(2-methylphenyl)methyl]carbamoyl]-propylamino]acetic acid
CID 61412234
3-chloro-N-methyl-N-[(2-methylphenyl)methyl]propanamide
CID 43578823
2-[[methyl-[(2-methylphenyl)methyl]carbamoyl]-(2-methylpropyl)amino]acetic acid
CID 63065968
2-[2-[ethyl-[(2-methylphenyl)methyl]amino]-2-oxoethyl]benzoic acid
CID 120690659
N-chloro-N-[(2-methylphenyl)methyl]acetamide
CID 88758364
2-[acetyl-[(2-methylphenyl)methyl]amino]-N-benzyl-N-phenylacetamide
CID 113161511

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloroacetyl)-[(2-methylphenyl)methyl]amino]acetic acid?
The IUPAC name of 2-[(2-chloroacetyl)-[(2-methylphenyl)methyl]amino]acetic acid (CID 166431920) is 2-[(2-chloroacetyl)-[(2-methylphenyl)methyl]amino]acetic acid.
What is the SMILES notation for 2-[(2-chloroacetyl)-[(2-methylphenyl)methyl]amino]acetic acid?
The canonical SMILES for 2-[(2-chloroacetyl)-[(2-methylphenyl)methyl]amino]acetic acid is Cc1ccccc1CN(CC(=O)O)C(=O)CCl.
What is the InChIKey of 2-[(2-chloroacetyl)-[(2-methylphenyl)methyl]amino]acetic acid?
The InChIKey is OFKIRDBNQDGNLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO3/c1-9-4-2-3-5-10(9)7-14(8-12(16)17)11(15)6-13/h2-5H,6-8H2,1H3,(H,16,17).
What are the key properties of 2-[(2-chloroacetyl)-[(2-methylphenyl)methyl]amino]acetic acid?
2-[(2-chloroacetyl)-[(2-methylphenyl)methyl]amino]acetic acid has a molecular weight of 255.70 g/mol, XLogP of 1.65, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloroacetyl)-[(2-methylphenyl)methyl]amino]acetic acid is sourced from PubChem (CID 166431920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).