methyl 3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-(3,4-dimethylphenyl)-2,2-dimethylpropanoate

C22H30N2O2 — CID 135138829

IUPACmethyl 3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-(3,4-dimethylphenyl)-2,2-dimethylpropanoate
SMILESCNc1ccc(C(c2ccc(C)c(C)c2)C(C)(C)C(=O)OC)c(C)c1N
InChIInChI=1S/C22H30N2O2/c1-13-8-9-16(12-14(13)2)19(22(4,5)21(25)26-7)17-10-11-18(24-6)20(23)15(17)3/h8-12,19,24H,23H2,1-7H3
InChIKeyUYBXSZAUUMNIPY-UHFFFAOYSA-N
MW354.49 g/mol
LogP4.57
Rot. Bonds5

About methyl 3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-(3,4-dimethylphenyl)-2,2-dimethylpropanoate

methyl 3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-(3,4-dimethylphenyl)-2,2-dimethylpropanoate (PubChem CID 135138829) has the molecular formula C22H30N2O2 and a molecular weight of 354.49 g/mol. Its IUPAC name is methyl 3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-(3,4-dimethylphenyl)-2,2-dimethylpropanoate.

Molecular Properties

Compound Namemethyl 3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-(3,4-dimethylphenyl)-2,2-dimethylpropanoate
PubChem CID135138829
Molecular FormulaC22H30N2O2
Molecular Weight354.49 g/mol
Exact Mass354.23
IUPAC Namemethyl 3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-(3,4-dimethylphenyl)-2,2-dimethylpropanoate
SMILESCNc1ccc(C(c2ccc(C)c(C)c2)C(C)(C)C(=O)OC)c(C)c1N
InChIInChI=1S/C22H30N2O2/c1-13-8-9-16(12-14(13)2)19(22(4,5)21(25)26-7)17-10-11-18(24-6)20(23)15(17)3/h8-12,19,24H,23H2,1-7H3
InChIKeyUYBXSZAUUMNIPY-UHFFFAOYSA-N
XLogP4.57
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.49
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Methyl 3-[3-amino-2-fluoro-4-[(3,3,5,5-tetramethylcyclohexyl)amino]phenyl]propanoate
CID 118310585
Methyl 3-[3-amino-4-[bis(2-methylpropyl)amino]-5-fluorophenyl]-3-phenylpropanoate
CID 122587291
Methyl 3-[3-amino-4-[(1-cyclohexyl-2-methylpropyl)amino]-5-fluorophenyl]pentanoate
CID 122588103
Methyl 4-[2-piperazin-1-yl-5-(trifluoromethyl)phenyl]cyclohexane-1-carboxylate
CID 130187318
Methyl 3-[5-amino-4-[(1-cyclohexyl-2-methylpropyl)amino]-2-fluorophenyl]pentanoate
CID 140313950
Methyl 4-[3-amino-4-(cyclopropylmethylamino)-2-(trifluoromethyl)phenyl]cyclohex-3-ene-1-carboxylate
CID 144469820
3-[3-Amino-2-methyl-4-(methylamino)phenyl]-3-[3-[(4-ethyl-6-fluoro-1,3,4,5-tetrahydro-2-benzazepin-2-yl)methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid
CID 145208672
Ethyl 3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[3-(chloromethyl)-4-fluorophenyl]propanoate
CID 155178977
3-[3-Amino-2-methyl-4-(methylamino)phenyl]-3-[3-[[(2-butan-2-ylphenyl)methyl-(2-methylpropyl)amino]methyl]-4-fluorophenyl]propanoic acid
CID 155179031
methyl 3-[3-amino-4-[[(1R)-1-(4-fluorophenyl)ethyl]amino]phenyl]propanoate
CID 156329935
Methyl 3-[3-amino-4-[1-(4-fluorophenyl)ethylamino]phenyl]propanoate
CID 156329936
Methyl 3-[3-amino-4-[(3,3,3-trifluoro-1-phenylpropyl)amino]phenyl]propanoate
CID 156329956

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-(3,4-dimethylphenyl)-2,2-dimethylpropanoate?
The IUPAC name of methyl 3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-(3,4-dimethylphenyl)-2,2-dimethylpropanoate (CID 135138829) is methyl 3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-(3,4-dimethylphenyl)-2,2-dimethylpropanoate.
What is the SMILES notation for methyl 3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-(3,4-dimethylphenyl)-2,2-dimethylpropanoate?
The canonical SMILES for methyl 3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-(3,4-dimethylphenyl)-2,2-dimethylpropanoate is CNc1ccc(C(c2ccc(C)c(C)c2)C(C)(C)C(=O)OC)c(C)c1N.
What is the InChIKey of methyl 3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-(3,4-dimethylphenyl)-2,2-dimethylpropanoate?
The InChIKey is UYBXSZAUUMNIPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O2/c1-13-8-9-16(12-14(13)2)19(22(4,5)21(25)26-7)17-10-11-18(24-6)20(23)15(17)3/h8-12,19,24H,23H2,1-7H3.
What are the key properties of methyl 3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-(3,4-dimethylphenyl)-2,2-dimethylpropanoate?
methyl 3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-(3,4-dimethylphenyl)-2,2-dimethylpropanoate has a molecular weight of 354.49 g/mol, XLogP of 4.57, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-(3,4-dimethylphenyl)-2,2-dimethylpropanoate is sourced from PubChem (CID 135138829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).