4-(4-methoxy-N-methylanilino)-2-methylbutanoic acid

C13H19NO3 — CID 115220604

IUPAC4-(4-methoxy-N-methylanilino)-2-methylbutanoic acid
SMILESCOc1ccc(N(C)CCC(C)C(=O)O)cc1
InChIInChI=1S/C13H19NO3/c1-10(13(15)16)8-9-14(2)11-4-6-12(17-3)7-5-11/h4-7,10H,8-9H2,1-3H3,(H,15,16)
InChIKeyALCSRIXCSSPGCJ-UHFFFAOYSA-N
MW237.30 g/mol
LogP2.24
Rot. Bonds6

About 4-(4-methoxy-N-methylanilino)-2-methylbutanoic acid

4-(4-methoxy-N-methylanilino)-2-methylbutanoic acid (PubChem CID 115220604) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is 4-(4-methoxy-N-methylanilino)-2-methylbutanoic acid.

Molecular Properties

Compound Name4-(4-methoxy-N-methylanilino)-2-methylbutanoic acid
PubChem CID115220604
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Name4-(4-methoxy-N-methylanilino)-2-methylbutanoic acid
SMILESCOc1ccc(N(C)CCC(C)C(=O)O)cc1
InChIInChI=1S/C13H19NO3/c1-10(13(15)16)8-9-14(2)11-4-6-12(17-3)7-5-11/h4-7,10H,8-9H2,1-3H3,(H,15,16)
InChIKeyALCSRIXCSSPGCJ-UHFFFAOYSA-N
XLogP2.24
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

2-methyl-4-(N-methyl-4-propylanilino)butanoic acid
CID 115220616
3-[1-(4-methoxyphenyl)ethyl-methylamino]-2-methylpropanoic acid
CID 65071757
8-(4-methoxyphenoxy)-2-methyloctanoic acid
CID 10221340
methyl 4-(N-methylanilino)-2-(propan-2-ylamino)butanoate
CID 63029737
3-(4-methoxy-N-pentylanilino)-2-methylpropanoic acid
CID 82318188
3-(4-methoxyphenyl)-2-methylpropanoic acid
CID 10535804
N'-(4-methoxyphenyl)-N'-methyl-N-(3-methylbutyl)ethane-1,2-diamine
CID 62554288
(2R)-2-(4-methoxy-N-propylanilino)propanoic acid
CID 125045208
1-(4-chlorophenyl)-3-(4-methoxy-N-methylanilino)propan-1-ol
CID 62630498
1-(4-fluorophenyl)-N'-(4-methoxyphenyl)-N'-methylpropane-1,3-diamine
CID 62644528
2-[(4-methoxyphenyl)-methylcarbamoyl]butanoic acid
CID 115185896
N'-(4-methoxyphenyl)-N'-methyl-1-(2-methylphenyl)propane-1,3-diamine
CID 62630979

Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxy-N-methylanilino)-2-methylbutanoic acid?
The IUPAC name of 4-(4-methoxy-N-methylanilino)-2-methylbutanoic acid (CID 115220604) is 4-(4-methoxy-N-methylanilino)-2-methylbutanoic acid.
What is the SMILES notation for 4-(4-methoxy-N-methylanilino)-2-methylbutanoic acid?
The canonical SMILES for 4-(4-methoxy-N-methylanilino)-2-methylbutanoic acid is COc1ccc(N(C)CCC(C)C(=O)O)cc1.
What is the InChIKey of 4-(4-methoxy-N-methylanilino)-2-methylbutanoic acid?
The InChIKey is ALCSRIXCSSPGCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3/c1-10(13(15)16)8-9-14(2)11-4-6-12(17-3)7-5-11/h4-7,10H,8-9H2,1-3H3,(H,15,16).
What are the key properties of 4-(4-methoxy-N-methylanilino)-2-methylbutanoic acid?
4-(4-methoxy-N-methylanilino)-2-methylbutanoic acid has a molecular weight of 237.30 g/mol, XLogP of 2.24, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxy-N-methylanilino)-2-methylbutanoic acid is sourced from PubChem (CID 115220604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).