methyl 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[4-chloro-3-(chloromethyl)phenyl]-2,2-dimethylpropanoate

C21H27Cl2N3O2 — CID 135142060

IUPACmethyl 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[4-chloro-3-(chloromethyl)phenyl]-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)C(c1ccc(Cl)c(CCl)c1)c1ccc(N(C)N)c(N)c1C
InChIInChI=1S/C21H27Cl2N3O2/c1-12-15(7-9-17(19(12)24)26(4)25)18(21(2,3)20(27)28-5)13-6-8-16(23)14(10-13)11-22/h6-10,18H,11,24-25H2,1-5H3
InChIKeyDFWPKISLUZFXNV-UHFFFAOYSA-N
MW424.37 g/mol
LogP4.61
Rot. Bonds6

About methyl 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[4-chloro-3-(chloromethyl)phenyl]-2,2-dimethylpropanoate

methyl 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[4-chloro-3-(chloromethyl)phenyl]-2,2-dimethylpropanoate (PubChem CID 135142060) has the molecular formula C21H27Cl2N3O2 and a molecular weight of 424.37 g/mol. Its IUPAC name is methyl 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[4-chloro-3-(chloromethyl)phenyl]-2,2-dimethylpropanoate.

Molecular Properties

Compound Namemethyl 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[4-chloro-3-(chloromethyl)phenyl]-2,2-dimethylpropanoate
PubChem CID135142060
Molecular FormulaC21H27Cl2N3O2
Molecular Weight424.37 g/mol
Exact Mass423.15
IUPAC Namemethyl 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[4-chloro-3-(chloromethyl)phenyl]-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)C(c1ccc(Cl)c(CCl)c1)c1ccc(N(C)N)c(N)c1C
InChIInChI=1S/C21H27Cl2N3O2/c1-12-15(7-9-17(19(12)24)26(4)25)18(21(2,3)20(27)28-5)13-6-8-16(23)14(10-13)11-22/h6-10,18H,11,24-25H2,1-5H3
InChIKeyDFWPKISLUZFXNV-UHFFFAOYSA-N
XLogP4.61
TPSA81.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.37
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[4-chloro-3-(chloromethyl)phenyl]-2,2-dimethylpropanoate with MolForge

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Related Compounds

Ethyl 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-(chloromethyl)-4-fluorophenyl]propanoate
CID 145208416
Ethyl 3-[3-amino-4-[amino(cyclopropylmethyl)amino]-2-(difluoromethyl)phenyl]-3-[3-(chloromethyl)-4-methylphenyl]propanoate
CID 146412945
Ethyl 3-[3-(chloromethyl)-4-methylphenyl]-3-[3-diazenyl-5-methyl-4-(methylamino)phenyl]propanoate
CID 123482486
methyl 3-(3-chloro-2,3-dihydro-1H-inden-5-yl)-3-(1,4-dimethyl-2,3-dihydrobenzotriazol-5-yl)-2,2-dimethylpropanoate
CID 135136804
methyl 3-(3-chloro-2,3-dihydro-1H-inden-5-yl)-3-[3-hydrazinyl-2-methyl-4-(methylamino)phenyl]-2,2-dimethylpropanoate
CID 135138771
Methyl 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-(chloromethyl)-4-methylphenyl]-2,2-dimethylpropanoate
CID 135138865
Methyl 3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[3-(chloromethyl)-4-methylphenyl]-2,2-dimethylpropanoate
CID 135138934
Methyl 3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[4-chloro-3-(hydroxymethyl)phenyl]-2,2-dimethylpropanoate
CID 135142058
Methyl 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-(4-chloro-3-methylphenyl)-2,2-dimethylpropanoate
CID 135142292
ethyl (3S)-3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-[3-(chloromethyl)-4-methylphenyl]propanoate
CID 135142363
ethyl 3-[3-[4-chloro-3-(chloromethyl)phenyl]-1,4-dimethyl-2H-benzotriazol-5-yl]propanoate
CID 135149776
Methyl 3-[3-amino-4-[amino(methyl)amino]phenyl]-3-[4-chloro-3-(hydroxymethyl)phenyl]propanoate
CID 144867375

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[4-chloro-3-(chloromethyl)phenyl]-2,2-dimethylpropanoate?
The IUPAC name of methyl 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[4-chloro-3-(chloromethyl)phenyl]-2,2-dimethylpropanoate (CID 135142060) is methyl 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[4-chloro-3-(chloromethyl)phenyl]-2,2-dimethylpropanoate.
What is the SMILES notation for methyl 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[4-chloro-3-(chloromethyl)phenyl]-2,2-dimethylpropanoate?
The canonical SMILES for methyl 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[4-chloro-3-(chloromethyl)phenyl]-2,2-dimethylpropanoate is COC(=O)C(C)(C)C(c1ccc(Cl)c(CCl)c1)c1ccc(N(C)N)c(N)c1C.
What is the InChIKey of methyl 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[4-chloro-3-(chloromethyl)phenyl]-2,2-dimethylpropanoate?
The InChIKey is DFWPKISLUZFXNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27Cl2N3O2/c1-12-15(7-9-17(19(12)24)26(4)25)18(21(2,3)20(27)28-5)13-6-8-16(23)14(10-13)11-22/h6-10,18H,11,24-25H2,1-5H3.
What are the key properties of methyl 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[4-chloro-3-(chloromethyl)phenyl]-2,2-dimethylpropanoate?
methyl 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[4-chloro-3-(chloromethyl)phenyl]-2,2-dimethylpropanoate has a molecular weight of 424.37 g/mol, XLogP of 4.61, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[4-chloro-3-(chloromethyl)phenyl]-2,2-dimethylpropanoate is sourced from PubChem (CID 135142060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).