3-[(2-chloro-4-methylphenyl)methyl-ethylamino]-2-methylpropanoic acid

C14H20ClNO2 — CID 106865226

IUPAC3-[(2-chloro-4-methylphenyl)methyl-ethylamino]-2-methylpropanoic acid
SMILESCCN(Cc1ccc(C)cc1Cl)CC(C)C(=O)O
InChIInChI=1S/C14H20ClNO2/c1-4-16(8-11(3)14(17)18)9-12-6-5-10(2)7-13(12)15/h5-7,11H,4,8-9H2,1-3H3,(H,17,18)
InChIKeyBEOBZKCNQHIMEI-UHFFFAOYSA-N
MW269.77 g/mol
LogP3.19
Rot. Bonds6

About 3-[(2-chloro-4-methylphenyl)methyl-ethylamino]-2-methylpropanoic acid

3-[(2-chloro-4-methylphenyl)methyl-ethylamino]-2-methylpropanoic acid (PubChem CID 106865226) has the molecular formula C14H20ClNO2 and a molecular weight of 269.77 g/mol. Its IUPAC name is 3-[(2-chloro-4-methylphenyl)methyl-ethylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[(2-chloro-4-methylphenyl)methyl-ethylamino]-2-methylpropanoic acid
PubChem CID106865226
Molecular FormulaC14H20ClNO2
Molecular Weight269.77 g/mol
Exact Mass269.12
IUPAC Name3-[(2-chloro-4-methylphenyl)methyl-ethylamino]-2-methylpropanoic acid
SMILESCCN(Cc1ccc(C)cc1Cl)CC(C)C(=O)O
InChIInChI=1S/C14H20ClNO2/c1-4-16(8-11(3)14(17)18)9-12-6-5-10(2)7-13(12)15/h5-7,11H,4,8-9H2,1-3H3,(H,17,18)
InChIKeyBEOBZKCNQHIMEI-UHFFFAOYSA-N
XLogP3.19
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.77
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(5-bromo-2-chlorophenyl)methyl-ethylamino]-2-methylpropanoic acid
CID 114077318
3-[(2-bromo-4-fluorophenyl)methyl-ethylamino]-2-methylpropanoic acid
CID 55122575
3-chloro-4-[[ethyl(2-methylbutyl)amino]methyl]benzoic acid
CID 102670002
3-[(2-chloro-4-methylphenyl)methylsulfanyl]-2-methylpropanoic acid
CID 106861575
2-[(2-amino-2-oxoethyl)-[(2-chloro-4-methylphenyl)methyl]amino]acetic acid
CID 107440608
3-[[2-(2,4-dichlorophenyl)acetyl]-ethylamino]-2-methylpropanoic acid
CID 62827019
3-[(2-chloro-4-methylphenyl)carbamoyl-ethylamino]-2-methylpropanoic acid
CID 62852285
methyl 2-[(2-chloro-4-methylphenyl)methyl-(2-methoxy-2-oxoethyl)amino]acetate
CID 106869252
3-[(2-chlorophenyl)methyl-(2-hydroxypropyl)amino]-2-methylpropanoic acid
CID 82327645
2-chloro-1-ethyl-4-methylbenzene;ethane
CID 143541856
3-[ethyl-[(3-fluoro-4-methylphenyl)methyl]amino]-2-methylpropanoic acid
CID 65062098
3-[(2,5-dimethylphenyl)methyl-ethylamino]-2-methylpropanethioamide
CID 54987523

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-4-methylphenyl)methyl-ethylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[(2-chloro-4-methylphenyl)methyl-ethylamino]-2-methylpropanoic acid (CID 106865226) is 3-[(2-chloro-4-methylphenyl)methyl-ethylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[(2-chloro-4-methylphenyl)methyl-ethylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[(2-chloro-4-methylphenyl)methyl-ethylamino]-2-methylpropanoic acid is CCN(Cc1ccc(C)cc1Cl)CC(C)C(=O)O.
What is the InChIKey of 3-[(2-chloro-4-methylphenyl)methyl-ethylamino]-2-methylpropanoic acid?
The InChIKey is BEOBZKCNQHIMEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNO2/c1-4-16(8-11(3)14(17)18)9-12-6-5-10(2)7-13(12)15/h5-7,11H,4,8-9H2,1-3H3,(H,17,18).
What are the key properties of 3-[(2-chloro-4-methylphenyl)methyl-ethylamino]-2-methylpropanoic acid?
3-[(2-chloro-4-methylphenyl)methyl-ethylamino]-2-methylpropanoic acid has a molecular weight of 269.77 g/mol, XLogP of 3.19, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-4-methylphenyl)methyl-ethylamino]-2-methylpropanoic acid is sourced from PubChem (CID 106865226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).