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

C21H27ClN2O3 — CID 135142058

IUPACmethyl 3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[4-chloro-3-(hydroxymethyl)phenyl]-2,2-dimethylpropanoate
SMILESCNc1ccc(C(c2ccc(Cl)c(CO)c2)C(C)(C)C(=O)OC)c(C)c1N
InChIInChI=1S/C21H27ClN2O3/c1-12-15(7-9-17(24-4)19(12)23)18(21(2,3)20(26)27-5)13-6-8-16(22)14(10-13)11-25/h6-10,18,24-25H,11,23H2,1-5H3
InChIKeyIQQBZVONSGPMJY-UHFFFAOYSA-N
MW390.91 g/mol
LogP4.10
Rot. Bonds6

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

methyl 3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[4-chloro-3-(hydroxymethyl)phenyl]-2,2-dimethylpropanoate (PubChem CID 135142058) has the molecular formula C21H27ClN2O3 and a molecular weight of 390.91 g/mol. Its IUPAC name is methyl 3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[4-chloro-3-(hydroxymethyl)phenyl]-2,2-dimethylpropanoate.

Molecular Properties

Compound Namemethyl 3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[4-chloro-3-(hydroxymethyl)phenyl]-2,2-dimethylpropanoate
PubChem CID135142058
Molecular FormulaC21H27ClN2O3
Molecular Weight390.91 g/mol
Exact Mass390.17
IUPAC Namemethyl 3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[4-chloro-3-(hydroxymethyl)phenyl]-2,2-dimethylpropanoate
SMILESCNc1ccc(C(c2ccc(Cl)c(CO)c2)C(C)(C)C(=O)OC)c(C)c1N
InChIInChI=1S/C21H27ClN2O3/c1-12-15(7-9-17(24-4)19(12)23)18(21(2,3)20(26)27-5)13-6-8-16(22)14(10-13)11-25/h6-10,18,24-25H,11,23H2,1-5H3
InChIKeyIQQBZVONSGPMJY-UHFFFAOYSA-N
XLogP4.10
TPSA84.58 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.91
LogP ≤ 54.10
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-[4-chloro-3-(hydroxymethyl)phenyl]-2,2-dimethylpropanoate?
The IUPAC name of methyl 3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[4-chloro-3-(hydroxymethyl)phenyl]-2,2-dimethylpropanoate (CID 135142058) is methyl 3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[4-chloro-3-(hydroxymethyl)phenyl]-2,2-dimethylpropanoate.
What is the SMILES notation for methyl 3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[4-chloro-3-(hydroxymethyl)phenyl]-2,2-dimethylpropanoate?
The canonical SMILES for methyl 3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[4-chloro-3-(hydroxymethyl)phenyl]-2,2-dimethylpropanoate is CNc1ccc(C(c2ccc(Cl)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-[4-chloro-3-(hydroxymethyl)phenyl]-2,2-dimethylpropanoate?
The InChIKey is IQQBZVONSGPMJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN2O3/c1-12-15(7-9-17(24-4)19(12)23)18(21(2,3)20(26)27-5)13-6-8-16(22)14(10-13)11-25/h6-10,18,24-25H,11,23H2,1-5H3.
What are the key properties of methyl 3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[4-chloro-3-(hydroxymethyl)phenyl]-2,2-dimethylpropanoate?
methyl 3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[4-chloro-3-(hydroxymethyl)phenyl]-2,2-dimethylpropanoate has a molecular weight of 390.91 g/mol, XLogP of 4.10, 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-[4-chloro-3-(hydroxymethyl)phenyl]-2,2-dimethylpropanoate is sourced from PubChem (CID 135142058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).