2-methyl-4-[[2-methyl-2-(4-methylphenyl)propyl]amino]butanoic acid

C16H25NO2 — CID 115220963

IUPAC2-methyl-4-[[2-methyl-2-(4-methylphenyl)propyl]amino]butanoic acid
SMILESCc1ccc(C(C)(C)CNCCC(C)C(=O)O)cc1
InChIInChI=1S/C16H25NO2/c1-12-5-7-14(8-6-12)16(3,4)11-17-10-9-13(2)15(18)19/h5-8,13,17H,9-11H2,1-4H3,(H,18,19)
InChIKeyOZCAJYNVNOHXSA-UHFFFAOYSA-N
MW263.38 g/mol
LogP2.97
Rot. Bonds7

About 2-methyl-4-[[2-methyl-2-(4-methylphenyl)propyl]amino]butanoic acid

2-methyl-4-[[2-methyl-2-(4-methylphenyl)propyl]amino]butanoic acid (PubChem CID 115220963) has the molecular formula C16H25NO2 and a molecular weight of 263.38 g/mol. Its IUPAC name is 2-methyl-4-[[2-methyl-2-(4-methylphenyl)propyl]amino]butanoic acid.

Molecular Properties

Compound Name2-methyl-4-[[2-methyl-2-(4-methylphenyl)propyl]amino]butanoic acid
PubChem CID115220963
Molecular FormulaC16H25NO2
Molecular Weight263.38 g/mol
Exact Mass263.19
IUPAC Name2-methyl-4-[[2-methyl-2-(4-methylphenyl)propyl]amino]butanoic acid
SMILESCc1ccc(C(C)(C)CNCCC(C)C(=O)O)cc1
InChIInChI=1S/C16H25NO2/c1-12-5-7-14(8-6-12)16(3,4)11-17-10-9-13(2)15(18)19/h5-8,13,17H,9-11H2,1-4H3,(H,18,19)
InChIKeyOZCAJYNVNOHXSA-UHFFFAOYSA-N
XLogP2.97
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.38
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[[2-(3-bromophenyl)-2-methylpropyl]amino]-2-methylbutanoic acid
CID 115220974
2-(methylamino)-3-[[2-methyl-2-(4-methylphenyl)propyl]amino]propanoic acid
CID 115256315
4-[[2-methyl-2-(4-methylphenyl)propyl]amino]butanoic acid
CID 115218819
3-[[2-(4-chlorophenyl)-2-methylpropyl]amino]-2-methylpropanoic acid
CID 115219650
3-amino-4-[[2-methyl-2-(4-methylphenyl)propyl]amino]butanoic acid
CID 115241899
N-(3-chloropropyl)-2-methyl-2-(4-methylphenyl)propan-1-amine
CID 115216004
3-methyl-1-N-[2-methyl-2-(4-methylphenyl)propyl]butane-1,3-diamine
CID 115200921
4-[[2-methyl-2-(4-methylphenyl)propyl]amino]butanenitrile
CID 115232104
1-[2-methyl-2-(4-methylphenyl)propyl]-3-(2-methylpropyl)urea
CID 113214142
[2-methyl-2-(4-methylphenyl)propyl]carbamoylazanide;ruthenium(1+)
CID 142973882
4-(ethylamino)-2-methylbutanoic acid
CID 54099328
2-(methylamino)-N-[2-methyl-2-(4-methylphenyl)propyl]acetamide
CID 115152154

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[[2-methyl-2-(4-methylphenyl)propyl]amino]butanoic acid?
The IUPAC name of 2-methyl-4-[[2-methyl-2-(4-methylphenyl)propyl]amino]butanoic acid (CID 115220963) is 2-methyl-4-[[2-methyl-2-(4-methylphenyl)propyl]amino]butanoic acid.
What is the SMILES notation for 2-methyl-4-[[2-methyl-2-(4-methylphenyl)propyl]amino]butanoic acid?
The canonical SMILES for 2-methyl-4-[[2-methyl-2-(4-methylphenyl)propyl]amino]butanoic acid is Cc1ccc(C(C)(C)CNCCC(C)C(=O)O)cc1.
What is the InChIKey of 2-methyl-4-[[2-methyl-2-(4-methylphenyl)propyl]amino]butanoic acid?
The InChIKey is OZCAJYNVNOHXSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO2/c1-12-5-7-14(8-6-12)16(3,4)11-17-10-9-13(2)15(18)19/h5-8,13,17H,9-11H2,1-4H3,(H,18,19).
What are the key properties of 2-methyl-4-[[2-methyl-2-(4-methylphenyl)propyl]amino]butanoic acid?
2-methyl-4-[[2-methyl-2-(4-methylphenyl)propyl]amino]butanoic acid has a molecular weight of 263.38 g/mol, XLogP of 2.97, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[[2-methyl-2-(4-methylphenyl)propyl]amino]butanoic acid is sourced from PubChem (CID 115220963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).