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

C22H30ClN3O2 — CID 135138865

IUPACmethyl 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-(chloromethyl)-4-methylphenyl]-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)C(c1ccc(C)c(CCl)c1)c1ccc(N(C)N)c(N)c1C
InChIInChI=1S/C22H30ClN3O2/c1-13-7-8-15(11-16(13)12-23)19(22(3,4)21(27)28-6)17-9-10-18(26(5)25)20(24)14(17)2/h7-11,19H,12,24-25H2,1-6H3
InChIKeySUNMHNIWDYNZEQ-UHFFFAOYSA-N
MW403.95 g/mol
LogP4.27
Rot. Bonds6

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

methyl 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-(chloromethyl)-4-methylphenyl]-2,2-dimethylpropanoate (PubChem CID 135138865) has the molecular formula C22H30ClN3O2 and a molecular weight of 403.95 g/mol. Its IUPAC name is methyl 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-(chloromethyl)-4-methylphenyl]-2,2-dimethylpropanoate.

Molecular Properties

Compound Namemethyl 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-(chloromethyl)-4-methylphenyl]-2,2-dimethylpropanoate
PubChem CID135138865
Molecular FormulaC22H30ClN3O2
Molecular Weight403.95 g/mol
Exact Mass403.20
IUPAC Namemethyl 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-(chloromethyl)-4-methylphenyl]-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)C(c1ccc(C)c(CCl)c1)c1ccc(N(C)N)c(N)c1C
InChIInChI=1S/C22H30ClN3O2/c1-13-7-8-15(11-16(13)12-23)19(22(3,4)21(27)28-6)17-9-10-18(26(5)25)20(24)14(17)2/h7-11,19H,12,24-25H2,1-6H3
InChIKeySUNMHNIWDYNZEQ-UHFFFAOYSA-N
XLogP4.27
TPSA81.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.95
LogP ≤ 54.27
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-[3-(chloromethyl)-4-methylphenyl]-2,2-dimethylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-amino-2-methyl-4-(methylamino)phenyl]-3-[3-(chloromethyl)-4-fluorophenyl]propanoate
CID 155178977
3-[3-Amino-4-[amino(ethyl)amino]-2-fluorophenyl]-3-(3-ethyl-4-methylphenyl)-2-methylpropanoic acid
CID 155179032
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
3-[3-Amino-2-methyl-4-(methylamino)phenyl]-3-(3-ethyl-4-methylphenyl)-2,2-dimethylpropanoic acid
CID 135138769
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-2-methyl-4-(methylamino)phenyl]-3-(3,4-dimethylphenyl)-2,2-dimethylpropanoate
CID 135138829
(3R)-3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-(2,3-dihydro-1H-inden-5-yl)-2,2-dimethylpropanoic acid
CID 135138866
Methyl 3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[3-(chloromethyl)-4-methylphenyl]-2,2-dimethylpropanoate
CID 135138934
Methyl 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-2,2-dimethyl-3-(3-oxo-1,2-dihydroinden-5-yl)propanoate
CID 135138941

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-(chloromethyl)-4-methylphenyl]-2,2-dimethylpropanoate?
The IUPAC name of methyl 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-(chloromethyl)-4-methylphenyl]-2,2-dimethylpropanoate (CID 135138865) is methyl 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-(chloromethyl)-4-methylphenyl]-2,2-dimethylpropanoate.
What is the SMILES notation for methyl 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-(chloromethyl)-4-methylphenyl]-2,2-dimethylpropanoate?
The canonical SMILES for methyl 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-(chloromethyl)-4-methylphenyl]-2,2-dimethylpropanoate is COC(=O)C(C)(C)C(c1ccc(C)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-[3-(chloromethyl)-4-methylphenyl]-2,2-dimethylpropanoate?
The InChIKey is SUNMHNIWDYNZEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30ClN3O2/c1-13-7-8-15(11-16(13)12-23)19(22(3,4)21(27)28-6)17-9-10-18(26(5)25)20(24)14(17)2/h7-11,19H,12,24-25H2,1-6H3.
What are the key properties of methyl 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-(chloromethyl)-4-methylphenyl]-2,2-dimethylpropanoate?
methyl 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-(chloromethyl)-4-methylphenyl]-2,2-dimethylpropanoate has a molecular weight of 403.95 g/mol, XLogP of 4.27, 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-[3-(chloromethyl)-4-methylphenyl]-2,2-dimethylpropanoate is sourced from PubChem (CID 135138865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).