3-methyl-2-[(N-methyl-4-propylanilino)methyl]butanoic acid

C16H25NO2 — CID 115250258

IUPAC3-methyl-2-[(N-methyl-4-propylanilino)methyl]butanoic acid
SMILESCCCc1ccc(N(C)CC(C(=O)O)C(C)C)cc1
InChIInChI=1S/C16H25NO2/c1-5-6-13-7-9-14(10-8-13)17(4)11-15(12(2)3)16(18)19/h7-10,12,15H,5-6,11H2,1-4H3,(H,18,19)
InChIKeyLKEURZBBUSOPKJ-UHFFFAOYSA-N
MW263.38 g/mol
LogP3.43
Rot. Bonds7

About 3-methyl-2-[(N-methyl-4-propylanilino)methyl]butanoic acid

3-methyl-2-[(N-methyl-4-propylanilino)methyl]butanoic acid (PubChem CID 115250258) has the molecular formula C16H25NO2 and a molecular weight of 263.38 g/mol. Its IUPAC name is 3-methyl-2-[(N-methyl-4-propylanilino)methyl]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[(N-methyl-4-propylanilino)methyl]butanoic acid
PubChem CID115250258
Molecular FormulaC16H25NO2
Molecular Weight263.38 g/mol
Exact Mass263.19
IUPAC Name3-methyl-2-[(N-methyl-4-propylanilino)methyl]butanoic acid
SMILESCCCc1ccc(N(C)CC(C(=O)O)C(C)C)cc1
InChIInChI=1S/C16H25NO2/c1-5-6-13-7-9-14(10-8-13)17(4)11-15(12(2)3)16(18)19/h7-10,12,15H,5-6,11H2,1-4H3,(H,18,19)
InChIKeyLKEURZBBUSOPKJ-UHFFFAOYSA-N
XLogP3.43
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.38
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Analyze 3-methyl-2-[(N-methyl-4-propylanilino)methyl]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(4-ethoxy-N-methylanilino)methyl]-3-methylbutanoic acid
CID 115250265
2-methyl-4-(N-methyl-4-propylanilino)butanoic acid
CID 115220616
methyl 2-[(N-methyl-4-propylanilino)methyl]butanoate
CID 115253064
methyl-(4-propylphenyl)carbamic acid
CID 115170704
2-(N-methyl-4-propylanilino)butanedioic acid
CID 115144318
2-[[2-(4-bromophenyl)ethyl-methylamino]methyl]-3-methylbutanoic acid
CID 115250444
4-amino-1-(N-methyl-4-propylanilino)butan-2-ol
CID 117039080
2-(4-propylphenyl)propanoic acid
CID 14880971
2-[[[(4-ethylphenyl)-methylcarbamoyl]amino]methyl]-3-methylbutanoic acid
CID 65221939
2-methyl-3-(4-propylphenyl)butanoic acid
CID 79730190
2-methyl-2-(N-methyl-4-propylanilino)propan-1-ol
CID 115133232
ethane;4-propylbenzoic acid
CID 91047964

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[(N-methyl-4-propylanilino)methyl]butanoic acid?
The IUPAC name of 3-methyl-2-[(N-methyl-4-propylanilino)methyl]butanoic acid (CID 115250258) is 3-methyl-2-[(N-methyl-4-propylanilino)methyl]butanoic acid.
What is the SMILES notation for 3-methyl-2-[(N-methyl-4-propylanilino)methyl]butanoic acid?
The canonical SMILES for 3-methyl-2-[(N-methyl-4-propylanilino)methyl]butanoic acid is CCCc1ccc(N(C)CC(C(=O)O)C(C)C)cc1.
What is the InChIKey of 3-methyl-2-[(N-methyl-4-propylanilino)methyl]butanoic acid?
The InChIKey is LKEURZBBUSOPKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO2/c1-5-6-13-7-9-14(10-8-13)17(4)11-15(12(2)3)16(18)19/h7-10,12,15H,5-6,11H2,1-4H3,(H,18,19).
What are the key properties of 3-methyl-2-[(N-methyl-4-propylanilino)methyl]butanoic acid?
3-methyl-2-[(N-methyl-4-propylanilino)methyl]butanoic acid has a molecular weight of 263.38 g/mol, XLogP of 3.43, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[(N-methyl-4-propylanilino)methyl]butanoic acid is sourced from PubChem (CID 115250258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).