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

C22H30N2O3 — CID 135138863

IUPACmethyl 3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[3-(hydroxymethyl)-4-methylphenyl]-2,2-dimethylpropanoate
SMILESCNc1ccc(C(c2ccc(C)c(CO)c2)C(C)(C)C(=O)OC)c(C)c1N
InChIInChI=1S/C22H30N2O3/c1-13-7-8-15(11-16(13)12-25)19(22(3,4)21(26)27-6)17-9-10-18(24-5)20(23)14(17)2/h7-11,19,24-25H,12,23H2,1-6H3
InChIKeyGNDPRUOTBAXILW-UHFFFAOYSA-N
MW370.49 g/mol
LogP3.75
Rot. Bonds6

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

methyl 3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[3-(hydroxymethyl)-4-methylphenyl]-2,2-dimethylpropanoate (PubChem CID 135138863) has the molecular formula C22H30N2O3 and a molecular weight of 370.49 g/mol. Its IUPAC name is methyl 3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[3-(hydroxymethyl)-4-methylphenyl]-2,2-dimethylpropanoate.

Molecular Properties

Compound Namemethyl 3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[3-(hydroxymethyl)-4-methylphenyl]-2,2-dimethylpropanoate
PubChem CID135138863
Molecular FormulaC22H30N2O3
Molecular Weight370.49 g/mol
Exact Mass370.23
IUPAC Namemethyl 3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[3-(hydroxymethyl)-4-methylphenyl]-2,2-dimethylpropanoate
SMILESCNc1ccc(C(c2ccc(C)c(CO)c2)C(C)(C)C(=O)OC)c(C)c1N
InChIInChI=1S/C22H30N2O3/c1-13-7-8-15(11-16(13)12-25)19(22(3,4)21(26)27-6)17-9-10-18(24-5)20(23)14(17)2/h7-11,19,24-25H,12,23H2,1-6H3
InChIKeyGNDPRUOTBAXILW-UHFFFAOYSA-N
XLogP3.75
TPSA84.58 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.49
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[3-(hydroxymethyl)-4-methylphenyl]-2,2-dimethylpropanoate?
The IUPAC name of methyl 3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[3-(hydroxymethyl)-4-methylphenyl]-2,2-dimethylpropanoate (CID 135138863) is methyl 3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[3-(hydroxymethyl)-4-methylphenyl]-2,2-dimethylpropanoate.
What is the SMILES notation for methyl 3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[3-(hydroxymethyl)-4-methylphenyl]-2,2-dimethylpropanoate?
The canonical SMILES for methyl 3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[3-(hydroxymethyl)-4-methylphenyl]-2,2-dimethylpropanoate is CNc1ccc(C(c2ccc(C)c(CO)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-(hydroxymethyl)-4-methylphenyl]-2,2-dimethylpropanoate?
The InChIKey is GNDPRUOTBAXILW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O3/c1-13-7-8-15(11-16(13)12-25)19(22(3,4)21(26)27-6)17-9-10-18(24-5)20(23)14(17)2/h7-11,19,24-25H,12,23H2,1-6H3.
What are the key properties of methyl 3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[3-(hydroxymethyl)-4-methylphenyl]-2,2-dimethylpropanoate?
methyl 3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[3-(hydroxymethyl)-4-methylphenyl]-2,2-dimethylpropanoate has a molecular weight of 370.49 g/mol, XLogP of 3.75, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[3-(hydroxymethyl)-4-methylphenyl]-2,2-dimethylpropanoate is sourced from PubChem (CID 135138863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).