2-[4-methyl-N-(5-methylhexan-2-yl)anilino]acetic acid

C16H25NO2 — CID 65059313

IUPAC2-[4-methyl-N-(5-methylhexan-2-yl)anilino]acetic acid
SMILESCc1ccc(N(CC(=O)O)C(C)CCC(C)C)cc1
InChIInChI=1S/C16H25NO2/c1-12(2)5-8-14(4)17(11-16(18)19)15-9-6-13(3)7-10-15/h6-7,9-10,12,14H,5,8,11H2,1-4H3,(H,18,19)
InChIKeyRJVRDMAAKYLDOL-UHFFFAOYSA-N
MW263.38 g/mol
LogP3.71
Rot. Bonds7

About 2-[4-methyl-N-(5-methylhexan-2-yl)anilino]acetic acid

2-[4-methyl-N-(5-methylhexan-2-yl)anilino]acetic acid (PubChem CID 65059313) has the molecular formula C16H25NO2 and a molecular weight of 263.38 g/mol. Its IUPAC name is 2-[4-methyl-N-(5-methylhexan-2-yl)anilino]acetic acid.

Molecular Properties

Compound Name2-[4-methyl-N-(5-methylhexan-2-yl)anilino]acetic acid
PubChem CID65059313
Molecular FormulaC16H25NO2
Molecular Weight263.38 g/mol
Exact Mass263.19
IUPAC Name2-[4-methyl-N-(5-methylhexan-2-yl)anilino]acetic acid
SMILESCc1ccc(N(CC(=O)O)C(C)CCC(C)C)cc1
InChIInChI=1S/C16H25NO2/c1-12(2)5-8-14(4)17(11-16(18)19)15-9-6-13(3)7-10-15/h6-7,9-10,12,14H,5,8,11H2,1-4H3,(H,18,19)
InChIKeyRJVRDMAAKYLDOL-UHFFFAOYSA-N
XLogP3.71
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 ≤ 53.71
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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Frequently Asked Questions

What is the IUPAC name of 2-[4-methyl-N-(5-methylhexan-2-yl)anilino]acetic acid?
The IUPAC name of 2-[4-methyl-N-(5-methylhexan-2-yl)anilino]acetic acid (CID 65059313) is 2-[4-methyl-N-(5-methylhexan-2-yl)anilino]acetic acid.
What is the SMILES notation for 2-[4-methyl-N-(5-methylhexan-2-yl)anilino]acetic acid?
The canonical SMILES for 2-[4-methyl-N-(5-methylhexan-2-yl)anilino]acetic acid is Cc1ccc(N(CC(=O)O)C(C)CCC(C)C)cc1.
What is the InChIKey of 2-[4-methyl-N-(5-methylhexan-2-yl)anilino]acetic acid?
The InChIKey is RJVRDMAAKYLDOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO2/c1-12(2)5-8-14(4)17(11-16(18)19)15-9-6-13(3)7-10-15/h6-7,9-10,12,14H,5,8,11H2,1-4H3,(H,18,19).
What are the key properties of 2-[4-methyl-N-(5-methylhexan-2-yl)anilino]acetic acid?
2-[4-methyl-N-(5-methylhexan-2-yl)anilino]acetic acid has a molecular weight of 263.38 g/mol, XLogP of 3.71, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methyl-N-(5-methylhexan-2-yl)anilino]acetic acid is sourced from PubChem (CID 65059313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).