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

C12H17NO2 — CID 82113002

IUPAC2-(N-methyl-4-propan-2-ylanilino)acetic acid
SMILESCC(C)c1ccc(N(C)CC(=O)O)cc1
InChIInChI=1S/C12H17NO2/c1-9(2)10-4-6-11(7-5-10)13(3)8-12(14)15/h4-7,9H,8H2,1-3H3,(H,14,15)
InChIKeyWAQAEFDQCZMSQR-UHFFFAOYSA-N
MW207.27 g/mol
LogP2.33
Rot. Bonds4

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

2-(N-methyl-4-propan-2-ylanilino)acetic acid (PubChem CID 82113002) has the molecular formula C12H17NO2 and a molecular weight of 207.27 g/mol. Its IUPAC name is 2-(N-methyl-4-propan-2-ylanilino)acetic acid.

Molecular Properties

Compound Name2-(N-methyl-4-propan-2-ylanilino)acetic acid
PubChem CID82113002
Molecular FormulaC12H17NO2
Molecular Weight207.27 g/mol
Exact Mass207.13
IUPAC Name2-(N-methyl-4-propan-2-ylanilino)acetic acid
SMILESCC(C)c1ccc(N(C)CC(=O)O)cc1
InChIInChI=1S/C12H17NO2/c1-9(2)10-4-6-11(7-5-10)13(3)8-12(14)15/h4-7,9H,8H2,1-3H3,(H,14,15)
InChIKeyWAQAEFDQCZMSQR-UHFFFAOYSA-N
XLogP2.33
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 52.33
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

3-(N-methyl-4-propan-2-ylanilino)propanoic acid
CID 17244983
methyl 2-(N-methyl-4-propan-2-ylanilino)acetate
CID 115232732
4-(N-methyl-4-propan-2-ylanilino)butanoic acid
CID 100518153
bis(2-[N-methyl-4-(3-phenylbutan-2-yl)anilino]acetic acid);nickel
CID 58996037
5-(N-methyl-4-propan-2-ylanilino)pentanoic acid
CID 115218927
2-(N,4-dimethylanilino)-1-(4-propan-2-ylphenyl)ethanone
CID 63567372
2-[carboxymethyl-[1-(4-propan-2-ylphenyl)ethyl]amino]acetic acid
CID 65065744
2-[carboxymethyl(methyl)amino]-2-(4-propan-2-ylphenyl)acetic acid
CID 84748660
2-amino-4-(N-methyl-4-propan-2-ylanilino)butanoic acid
CID 115241080
2-[propan-2-yl-[1-(4-propan-2-ylphenyl)ethyl]amino]acetic acid
CID 65057052
(2R)-2-amino-2-phenylacetic acid;2-(N-methylanilino)acetic acid
CID 70231185
2-[2-(dimethylamino)ethyl-[1-(4-propan-2-ylphenyl)ethyl]amino]acetic acid
CID 107426146

Frequently Asked Questions

What is the IUPAC name of 2-(N-methyl-4-propan-2-ylanilino)acetic acid?
The IUPAC name of 2-(N-methyl-4-propan-2-ylanilino)acetic acid (CID 82113002) is 2-(N-methyl-4-propan-2-ylanilino)acetic acid.
What is the SMILES notation for 2-(N-methyl-4-propan-2-ylanilino)acetic acid?
The canonical SMILES for 2-(N-methyl-4-propan-2-ylanilino)acetic acid is CC(C)c1ccc(N(C)CC(=O)O)cc1.
What is the InChIKey of 2-(N-methyl-4-propan-2-ylanilino)acetic acid?
The InChIKey is WAQAEFDQCZMSQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2/c1-9(2)10-4-6-11(7-5-10)13(3)8-12(14)15/h4-7,9H,8H2,1-3H3,(H,14,15).
What are the key properties of 2-(N-methyl-4-propan-2-ylanilino)acetic acid?
2-(N-methyl-4-propan-2-ylanilino)acetic acid has a molecular weight of 207.27 g/mol, XLogP of 2.33, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-methyl-4-propan-2-ylanilino)acetic acid is sourced from PubChem (CID 82113002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).