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

C14H20ClNO3 — CID 82319286

IUPAC3-[5-chloro-2-methoxy-N-(2-methylpropyl)anilino]propanoic acid
SMILESCOc1ccc(Cl)cc1N(CCC(=O)O)CC(C)C
InChIInChI=1S/C14H20ClNO3/c1-10(2)9-16(7-6-14(17)18)12-8-11(15)4-5-13(12)19-3/h4-5,8,10H,6-7,9H2,1-3H3,(H,17,18)
InChIKeyXMXNHRHPFPVHNO-UHFFFAOYSA-N
MW285.77 g/mol
LogP3.29
Rot. Bonds7

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

3-[5-chloro-2-methoxy-N-(2-methylpropyl)anilino]propanoic acid (PubChem CID 82319286) has the molecular formula C14H20ClNO3 and a molecular weight of 285.77 g/mol. Its IUPAC name is 3-[5-chloro-2-methoxy-N-(2-methylpropyl)anilino]propanoic acid.

Molecular Properties

Compound Name3-[5-chloro-2-methoxy-N-(2-methylpropyl)anilino]propanoic acid
PubChem CID82319286
Molecular FormulaC14H20ClNO3
Molecular Weight285.77 g/mol
Exact Mass285.11
IUPAC Name3-[5-chloro-2-methoxy-N-(2-methylpropyl)anilino]propanoic acid
SMILESCOc1ccc(Cl)cc1N(CCC(=O)O)CC(C)C
InChIInChI=1S/C14H20ClNO3/c1-10(2)9-16(7-6-14(17)18)12-8-11(15)4-5-13(12)19-3/h4-5,8,10H,6-7,9H2,1-3H3,(H,17,18)
InChIKeyXMXNHRHPFPVHNO-UHFFFAOYSA-N
XLogP3.29
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.77
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[5-chloro-2-methyl-N-(2-methylpropyl)anilino]propanoic acid
CID 82319242
3-(5-chloro-N-formyl-2-methoxyanilino)propanoic acid
CID 20848120
4-(5-chloro-N-formyl-2-methoxyanilino)butanoic acid
CID 20848146
3-[5-chloro-N-(cyclopropanecarbonyl)-2-methoxyanilino]propanoic acid
CID 82321223
3-[(5-chloro-2-methoxyphenyl)methyl-ethylamino]propanoic acid
CID 61010059
3-[(5-chloro-2-pyridinyl)-(2-methylpropyl)amino]propanoic acid
CID 82319315
N-[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)ethyl]-3-methylbutanamide
CID 113070286
2-(5-chloro-N-formyl-2-methoxyanilino)-3-methylbutanoic acid
CID 20848097
3-[acetyl(2-methylpropyl)amino]-N-(5-chloro-2-methoxyphenyl)propanamide
CID 113116035
2-(N-acetyl-5-chloro-2-methoxyanilino)-N-(3-methylbutyl)acetamide
CID 113172837
3-[2-chloro-N-(2-methylpropyl)-4-nitroanilino]propanoic acid
CID 82319267
2-[bis(3-methylbutyl)amino]-4-chlorobenzoic acid
CID 107870293

Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-2-methoxy-N-(2-methylpropyl)anilino]propanoic acid?
The IUPAC name of 3-[5-chloro-2-methoxy-N-(2-methylpropyl)anilino]propanoic acid (CID 82319286) is 3-[5-chloro-2-methoxy-N-(2-methylpropyl)anilino]propanoic acid.
What is the SMILES notation for 3-[5-chloro-2-methoxy-N-(2-methylpropyl)anilino]propanoic acid?
The canonical SMILES for 3-[5-chloro-2-methoxy-N-(2-methylpropyl)anilino]propanoic acid is COc1ccc(Cl)cc1N(CCC(=O)O)CC(C)C.
What is the InChIKey of 3-[5-chloro-2-methoxy-N-(2-methylpropyl)anilino]propanoic acid?
The InChIKey is XMXNHRHPFPVHNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNO3/c1-10(2)9-16(7-6-14(17)18)12-8-11(15)4-5-13(12)19-3/h4-5,8,10H,6-7,9H2,1-3H3,(H,17,18).
What are the key properties of 3-[5-chloro-2-methoxy-N-(2-methylpropyl)anilino]propanoic acid?
3-[5-chloro-2-methoxy-N-(2-methylpropyl)anilino]propanoic acid has a molecular weight of 285.77 g/mol, XLogP of 3.29, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-chloro-2-methoxy-N-(2-methylpropyl)anilino]propanoic acid is sourced from PubChem (CID 82319286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).