4-(N-methyl-4-propan-2-ylanilino)butanoic acid

C14H21NO2 — CID 100518153

IUPAC4-(N-methyl-4-propan-2-ylanilino)butanoic acid
SMILESCC(C)c1ccc(N(C)CCCC(=O)O)cc1
InChIInChI=1S/C14H21NO2/c1-11(2)12-6-8-13(9-7-12)15(3)10-4-5-14(16)17/h6-9,11H,4-5,10H2,1-3H3,(H,16,17)
InChIKeyVDLLYXRNRDHSRS-UHFFFAOYSA-N
MW235.33 g/mol
LogP3.11
Rot. Bonds6

About 4-(N-methyl-4-propan-2-ylanilino)butanoic acid

4-(N-methyl-4-propan-2-ylanilino)butanoic acid (PubChem CID 100518153) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is 4-(N-methyl-4-propan-2-ylanilino)butanoic acid.

Molecular Properties

Compound Name4-(N-methyl-4-propan-2-ylanilino)butanoic acid
PubChem CID100518153
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC Name4-(N-methyl-4-propan-2-ylanilino)butanoic acid
SMILESCC(C)c1ccc(N(C)CCCC(=O)O)cc1
InChIInChI=1S/C14H21NO2/c1-11(2)12-6-8-13(9-7-12)15(3)10-4-5-14(16)17/h6-9,11H,4-5,10H2,1-3H3,(H,16,17)
InChIKeyVDLLYXRNRDHSRS-UHFFFAOYSA-N
XLogP3.11
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-(N-methyl-4-propan-2-ylanilino)pentanoic acid
CID 115218927
3-(N-methyl-4-propan-2-ylanilino)propanoic acid
CID 17244983
4-(4-chloro-N-methylanilino)butanoic acid
CID 19918557
2-(N-methyl-4-propan-2-ylanilino)acetic acid
CID 82113002
2-amino-4-(N-methyl-4-propan-2-ylanilino)butanoic acid
CID 115241080
4-(4-ethylsulfonyl-N-methylanilino)butanoic acid
CID 43453320
4-(3,5-dichloro-N-methylanilino)butanoic acid
CID 100520237
3-(N-formyl-4-propan-2-ylanilino)propanoic acid
CID 20848643
3-(N-pentyl-4-propan-2-ylanilino)propanoic acid
CID 82318132
5-amino-5-(4-propan-2-ylphenyl)pentanoic acid
CID 54908179
3-[methyl-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]amino]propanoic acid
CID 82136248
4-(3-hydroxy-N-methylanilino)butanoic acid
CID 103828767

Frequently Asked Questions

What is the IUPAC name of 4-(N-methyl-4-propan-2-ylanilino)butanoic acid?
The IUPAC name of 4-(N-methyl-4-propan-2-ylanilino)butanoic acid (CID 100518153) is 4-(N-methyl-4-propan-2-ylanilino)butanoic acid.
What is the SMILES notation for 4-(N-methyl-4-propan-2-ylanilino)butanoic acid?
The canonical SMILES for 4-(N-methyl-4-propan-2-ylanilino)butanoic acid is CC(C)c1ccc(N(C)CCCC(=O)O)cc1.
What is the InChIKey of 4-(N-methyl-4-propan-2-ylanilino)butanoic acid?
The InChIKey is VDLLYXRNRDHSRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2/c1-11(2)12-6-8-13(9-7-12)15(3)10-4-5-14(16)17/h6-9,11H,4-5,10H2,1-3H3,(H,16,17).
What are the key properties of 4-(N-methyl-4-propan-2-ylanilino)butanoic acid?
4-(N-methyl-4-propan-2-ylanilino)butanoic acid has a molecular weight of 235.33 g/mol, XLogP of 3.11, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(N-methyl-4-propan-2-ylanilino)butanoic acid is sourced from PubChem (CID 100518153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).