3-(4-amino-N-methylanilino)-2,2-dimethylpropanoic acid

C12H18N2O2 — CID 79623810

IUPAC3-(4-amino-N-methylanilino)-2,2-dimethylpropanoic acid
SMILESCN(CC(C)(C)C(=O)O)c1ccc(N)cc1
InChIInChI=1S/C12H18N2O2/c1-12(2,11(15)16)8-14(3)10-6-4-9(13)5-7-10/h4-7H,8,13H2,1-3H3,(H,15,16)
InChIKeyRTUHAQXXKMFRRI-UHFFFAOYSA-N
MW222.29 g/mol
LogP1.82
Rot. Bonds4

About 3-(4-amino-N-methylanilino)-2,2-dimethylpropanoic acid

3-(4-amino-N-methylanilino)-2,2-dimethylpropanoic acid (PubChem CID 79623810) has the molecular formula C12H18N2O2 and a molecular weight of 222.29 g/mol. Its IUPAC name is 3-(4-amino-N-methylanilino)-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-(4-amino-N-methylanilino)-2,2-dimethylpropanoic acid
PubChem CID79623810
Molecular FormulaC12H18N2O2
Molecular Weight222.29 g/mol
Exact Mass222.14
IUPAC Name3-(4-amino-N-methylanilino)-2,2-dimethylpropanoic acid
SMILESCN(CC(C)(C)C(=O)O)c1ccc(N)cc1
InChIInChI=1S/C12H18N2O2/c1-12(2,11(15)16)8-14(3)10-6-4-9(13)5-7-10/h4-7H,8,13H2,1-3H3,(H,15,16)
InChIKeyRTUHAQXXKMFRRI-UHFFFAOYSA-N
XLogP1.82
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2,2-dimethyl-3-[methyl(5,6,7,8-tetrahydronaphthalen-2-yl)amino]propanoic acid
CID 115136462
2,2-dimethyl-3-(N-methylanilino)propanoyl chloride
CID 82041011
2,2-dimethyl-3-(N-methylanilino)-1-phenylpropan-1-one
CID 63195859
3-(3-cyano-N-methylanilino)-2,2-dimethylpropanoic acid
CID 79624294
3-(N,4-dimethylanilino)-2,2-dimethyl-1-phenylpropan-1-one
CID 63193414
2,2-dimethyl-3-[methyl-(2-methyl-1,3-benzoxazol-6-yl)amino]propanoic acid
CID 115136508
methyl 2,2-dimethyl-3-(N-methyl-4-propan-2-ylanilino)propanoate
CID 115233613
4-aminobenzoic acid;4-N,4-N-dimethylbenzene-1,4-diamine
CID 144734736
4-(4-ethyl-N-methylanilino)-2,2-dimethylbutanoic acid
CID 65248225
N-(4-aminophenyl)-2-[(2-hydroxy-2-methylpropyl)-methylamino]-N-methylacetamide
CID 79383876
2-[(N,4-dimethylanilino)methyl]-2-ethylbutanoic acid
CID 62271788
3-(3-amino-N-propylanilino)-2,2-dimethylpropanoic acid
CID 79624524

Frequently Asked Questions

What is the IUPAC name of 3-(4-amino-N-methylanilino)-2,2-dimethylpropanoic acid?
The IUPAC name of 3-(4-amino-N-methylanilino)-2,2-dimethylpropanoic acid (CID 79623810) is 3-(4-amino-N-methylanilino)-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-(4-amino-N-methylanilino)-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-(4-amino-N-methylanilino)-2,2-dimethylpropanoic acid is CN(CC(C)(C)C(=O)O)c1ccc(N)cc1.
What is the InChIKey of 3-(4-amino-N-methylanilino)-2,2-dimethylpropanoic acid?
The InChIKey is RTUHAQXXKMFRRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2/c1-12(2,11(15)16)8-14(3)10-6-4-9(13)5-7-10/h4-7H,8,13H2,1-3H3,(H,15,16).
What are the key properties of 3-(4-amino-N-methylanilino)-2,2-dimethylpropanoic acid?
3-(4-amino-N-methylanilino)-2,2-dimethylpropanoic acid has a molecular weight of 222.29 g/mol, XLogP of 1.82, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-amino-N-methylanilino)-2,2-dimethylpropanoic acid is sourced from PubChem (CID 79623810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).