3-[5-chloro-2-methyl-N-(2-methylpropyl)anilino]propanoic acid

C14H20ClNO2 — CID 82319242

IUPAC3-[5-chloro-2-methyl-N-(2-methylpropyl)anilino]propanoic acid
SMILESCc1ccc(Cl)cc1N(CCC(=O)O)CC(C)C
InChIInChI=1S/C14H20ClNO2/c1-10(2)9-16(7-6-14(17)18)13-8-12(15)5-4-11(13)3/h4-5,8,10H,6-7,9H2,1-3H3,(H,17,18)
InChIKeyIUHLRAPHEHQJMU-UHFFFAOYSA-N
MW269.77 g/mol
LogP3.59
Rot. Bonds6

About 3-[5-chloro-2-methyl-N-(2-methylpropyl)anilino]propanoic acid

3-[5-chloro-2-methyl-N-(2-methylpropyl)anilino]propanoic acid (PubChem CID 82319242) has the molecular formula C14H20ClNO2 and a molecular weight of 269.77 g/mol. Its IUPAC name is 3-[5-chloro-2-methyl-N-(2-methylpropyl)anilino]propanoic acid.

Molecular Properties

Compound Name3-[5-chloro-2-methyl-N-(2-methylpropyl)anilino]propanoic acid
PubChem CID82319242
Molecular FormulaC14H20ClNO2
Molecular Weight269.77 g/mol
Exact Mass269.12
IUPAC Name3-[5-chloro-2-methyl-N-(2-methylpropyl)anilino]propanoic acid
SMILESCc1ccc(Cl)cc1N(CCC(=O)O)CC(C)C
InChIInChI=1S/C14H20ClNO2/c1-10(2)9-16(7-6-14(17)18)13-8-12(15)5-4-11(13)3/h4-5,8,10H,6-7,9H2,1-3H3,(H,17,18)
InChIKeyIUHLRAPHEHQJMU-UHFFFAOYSA-N
XLogP3.59
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 ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[5-chloro-2-methoxy-N-(2-methylpropyl)anilino]propanoic acid
CID 82319286
3-[2-methyl-N-(2-methylpropyl)-5-nitroanilino]propanoic acid
CID 82319265
3-[(5-chloro-2-pyridinyl)-(2-methylpropyl)amino]propanoic acid
CID 82319315
2-[N-(2-aminoethyl)-5-chloro-2-methylanilino]acetic acid
CID 117013506
3-[N-(2-carboxyethyl)-2,5-dimethylanilino]propanoic acid
CID 19706421
3-[2-chloro-N-(2-methylpropyl)-4-nitroanilino]propanoic acid
CID 82319267
(E)-3-[2-[bis(2-methylpropyl)amino]-4-chlorophenyl]prop-2-enoic acid
CID 114858224
3-[N-(carboxymethyl)-2,5-dichloroanilino]propanoic acid
CID 82317020
3-[2,5-dichloro-N-[2-(dimethylamino)ethyl]anilino]propanoic acid
CID 82319825
3-[tert-butyl-(5-chloro-2-methylbenzoyl)amino]propanoic acid
CID 82880950
3-(N-butyl-2,5-dichloroanilino)propanoic acid
CID 82317973
2-[5-chloro-2-(ethylaminomethyl)-N-(2-methylpropyl)anilino]acetamide
CID 114850135

Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-2-methyl-N-(2-methylpropyl)anilino]propanoic acid?
The IUPAC name of 3-[5-chloro-2-methyl-N-(2-methylpropyl)anilino]propanoic acid (CID 82319242) is 3-[5-chloro-2-methyl-N-(2-methylpropyl)anilino]propanoic acid.
What is the SMILES notation for 3-[5-chloro-2-methyl-N-(2-methylpropyl)anilino]propanoic acid?
The canonical SMILES for 3-[5-chloro-2-methyl-N-(2-methylpropyl)anilino]propanoic acid is Cc1ccc(Cl)cc1N(CCC(=O)O)CC(C)C.
What is the InChIKey of 3-[5-chloro-2-methyl-N-(2-methylpropyl)anilino]propanoic acid?
The InChIKey is IUHLRAPHEHQJMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNO2/c1-10(2)9-16(7-6-14(17)18)13-8-12(15)5-4-11(13)3/h4-5,8,10H,6-7,9H2,1-3H3,(H,17,18).
What are the key properties of 3-[5-chloro-2-methyl-N-(2-methylpropyl)anilino]propanoic acid?
3-[5-chloro-2-methyl-N-(2-methylpropyl)anilino]propanoic acid has a molecular weight of 269.77 g/mol, XLogP of 3.59, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-chloro-2-methyl-N-(2-methylpropyl)anilino]propanoic acid is sourced from PubChem (CID 82319242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).