3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-(3-ethyl-4-methylphenyl)-2,2-dimethylpropanoic acid

C22H30N2O2 — CID 135138769

IUPAC3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-(3-ethyl-4-methylphenyl)-2,2-dimethylpropanoic acid
SMILESCCc1cc(C(c2ccc(NC)c(N)c2C)C(C)(C)C(=O)O)ccc1C
InChIInChI=1S/C22H30N2O2/c1-7-15-12-16(9-8-13(15)2)19(22(4,5)21(25)26)17-10-11-18(24-6)20(23)14(17)3/h8-12,19,24H,7,23H2,1-6H3,(H,25,26)
InChIKeyFZRWEELLBVXHDX-UHFFFAOYSA-N
MW354.49 g/mol
LogP4.73
Rot. Bonds6

About 3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-(3-ethyl-4-methylphenyl)-2,2-dimethylpropanoic acid

3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-(3-ethyl-4-methylphenyl)-2,2-dimethylpropanoic acid (PubChem CID 135138769) has the molecular formula C22H30N2O2 and a molecular weight of 354.49 g/mol. Its IUPAC name is 3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-(3-ethyl-4-methylphenyl)-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-(3-ethyl-4-methylphenyl)-2,2-dimethylpropanoic acid
PubChem CID135138769
Molecular FormulaC22H30N2O2
Molecular Weight354.49 g/mol
Exact Mass354.23
IUPAC Name3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-(3-ethyl-4-methylphenyl)-2,2-dimethylpropanoic acid
SMILESCCc1cc(C(c2ccc(NC)c(N)c2C)C(C)(C)C(=O)O)ccc1C
InChIInChI=1S/C22H30N2O2/c1-7-15-12-16(9-8-13(15)2)19(22(4,5)21(25)26)17-10-11-18(24-6)20(23)14(17)3/h8-12,19,24H,7,23H2,1-6H3,(H,25,26)
InChIKeyFZRWEELLBVXHDX-UHFFFAOYSA-N
XLogP4.73
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.49
LogP ≤ 54.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Tug-469
CID 46941175
3-{2-[(3,4-Dimethylanilino)carbonyl]-3,5-dimethylphenyl}-2,2-dimethylpropanoic acid
CID 2803736
3-(4-{[(2',6'-Dimethylbiphenyl-3-yl)methyl]amino}phenyl)propanoic acid
CID 23157191
3-[4-[[3-(4-Methylphenyl)phenyl]methylamino]phenyl]propanoic acid
CID 54583099
(1R,4aR,9aR)-8-amino-6-anilino-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,9a,10-hexahydroanthracene-1-carboxylic acid
CID 44559974
(1R,4aR,9aR)-6-anilino-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,9a,10-hexahydroanthracene-1-carboxylic acid
CID 44559986
(1R,4aR,9aR)-8-anilino-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,9a,10-hexahydroanthracene-1-carboxylic acid
CID 44559987
3-[4-[Methyl-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)amino]phenyl]propanoic acid
CID 71517848
7-[4-[[4-(Methylamino)phenyl]methyl]phenyl]heptanoic acid
CID 15667426
cis-(1R,2S)-2-[4-[bis(2-methylpropyl)amino]-3-[[2-(4-methylphenyl)acetyl]amino]phenyl]cyclopropane-1-carboxylic acid
CID 118676159
(1R,4aS,10aR)-6-(ethylcarbamoylamino)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
CID 44580080
(1R,4aS,10aR)-1,4a-dimethyl-6-(phenylcarbamoylamino)-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
CID 44580081

Frequently Asked Questions

What is the IUPAC name of 3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-(3-ethyl-4-methylphenyl)-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-(3-ethyl-4-methylphenyl)-2,2-dimethylpropanoic acid (CID 135138769) is 3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-(3-ethyl-4-methylphenyl)-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-(3-ethyl-4-methylphenyl)-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-(3-ethyl-4-methylphenyl)-2,2-dimethylpropanoic acid is CCc1cc(C(c2ccc(NC)c(N)c2C)C(C)(C)C(=O)O)ccc1C.
What is the InChIKey of 3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-(3-ethyl-4-methylphenyl)-2,2-dimethylpropanoic acid?
The InChIKey is FZRWEELLBVXHDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O2/c1-7-15-12-16(9-8-13(15)2)19(22(4,5)21(25)26)17-10-11-18(24-6)20(23)14(17)3/h8-12,19,24H,7,23H2,1-6H3,(H,25,26).
What are the key properties of 3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-(3-ethyl-4-methylphenyl)-2,2-dimethylpropanoic acid?
3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-(3-ethyl-4-methylphenyl)-2,2-dimethylpropanoic acid has a molecular weight of 354.49 g/mol, XLogP of 4.73, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-(3-ethyl-4-methylphenyl)-2,2-dimethylpropanoic acid is sourced from PubChem (CID 135138769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).