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

C23H32ClN3O2 — CID 155179097

IUPACmethyl 3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-[3-(chloromethyl)-4-methylphenyl]-2,2-dimethylpropanoate
SMILESCCN(N)c1ccc(C(c2ccc(C)c(CCl)c2)C(C)(C)C(=O)OC)c(C)c1N
InChIInChI=1S/C23H32ClN3O2/c1-7-27(26)19-11-10-18(15(3)21(19)25)20(23(4,5)22(28)29-6)16-9-8-14(2)17(12-16)13-24/h8-12,20H,7,13,25-26H2,1-6H3
InChIKeyBIXPMROWJGZYKR-UHFFFAOYSA-N
MW417.98 g/mol
LogP4.66
Rot. Bonds7

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

methyl 3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-[3-(chloromethyl)-4-methylphenyl]-2,2-dimethylpropanoate (PubChem CID 155179097) has the molecular formula C23H32ClN3O2 and a molecular weight of 417.98 g/mol. Its IUPAC name is methyl 3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-[3-(chloromethyl)-4-methylphenyl]-2,2-dimethylpropanoate.

Molecular Properties

Compound Namemethyl 3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-[3-(chloromethyl)-4-methylphenyl]-2,2-dimethylpropanoate
PubChem CID155179097
Molecular FormulaC23H32ClN3O2
Molecular Weight417.98 g/mol
Exact Mass417.22
IUPAC Namemethyl 3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-[3-(chloromethyl)-4-methylphenyl]-2,2-dimethylpropanoate
SMILESCCN(N)c1ccc(C(c2ccc(C)c(CCl)c2)C(C)(C)C(=O)OC)c(C)c1N
InChIInChI=1S/C23H32ClN3O2/c1-7-27(26)19-11-10-18(15(3)21(19)25)20(23(4,5)22(28)29-6)16-9-8-14(2)17(12-16)13-24/h8-12,20H,7,13,25-26H2,1-6H3
InChIKeyBIXPMROWJGZYKR-UHFFFAOYSA-N
XLogP4.66
TPSA81.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.98
LogP ≤ 54.66
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'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-[3-(chloromethyl)-4-methylphenyl]-2,2-dimethylpropanoate?
The IUPAC name of methyl 3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-[3-(chloromethyl)-4-methylphenyl]-2,2-dimethylpropanoate (CID 155179097) is methyl 3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-[3-(chloromethyl)-4-methylphenyl]-2,2-dimethylpropanoate.
What is the SMILES notation for methyl 3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-[3-(chloromethyl)-4-methylphenyl]-2,2-dimethylpropanoate?
The canonical SMILES for methyl 3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-[3-(chloromethyl)-4-methylphenyl]-2,2-dimethylpropanoate is CCN(N)c1ccc(C(c2ccc(C)c(CCl)c2)C(C)(C)C(=O)OC)c(C)c1N.
What is the InChIKey of methyl 3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-[3-(chloromethyl)-4-methylphenyl]-2,2-dimethylpropanoate?
The InChIKey is BIXPMROWJGZYKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32ClN3O2/c1-7-27(26)19-11-10-18(15(3)21(19)25)20(23(4,5)22(28)29-6)16-9-8-14(2)17(12-16)13-24/h8-12,20H,7,13,25-26H2,1-6H3.
What are the key properties of methyl 3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-[3-(chloromethyl)-4-methylphenyl]-2,2-dimethylpropanoate?
methyl 3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-[3-(chloromethyl)-4-methylphenyl]-2,2-dimethylpropanoate has a molecular weight of 417.98 g/mol, XLogP of 4.66, 7 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(ethyl)amino]-2-methylphenyl]-3-[3-(chloromethyl)-4-methylphenyl]-2,2-dimethylpropanoate is sourced from PubChem (CID 155179097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).