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

C21H28ClN3O2 — CID 145208811

IUPACethyl 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-(chloromethyl)-4-methylphenyl]propanoate
SMILESCCOC(=O)CC(c1ccc(C)c(CCl)c1)c1ccc(N(C)N)c(N)c1C
InChIInChI=1S/C21H28ClN3O2/c1-5-27-20(26)11-18(15-7-6-13(2)16(10-15)12-22)17-8-9-19(25(4)24)21(23)14(17)3/h6-10,18H,5,11-12,23-24H2,1-4H3
InChIKeyXYMNYNQURBDKEM-UHFFFAOYSA-N
MW389.93 g/mol
LogP4.02
Rot. Bonds7

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

ethyl 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-(chloromethyl)-4-methylphenyl]propanoate (PubChem CID 145208811) has the molecular formula C21H28ClN3O2 and a molecular weight of 389.93 g/mol. Its IUPAC name is ethyl 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-(chloromethyl)-4-methylphenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-(chloromethyl)-4-methylphenyl]propanoate
PubChem CID145208811
Molecular FormulaC21H28ClN3O2
Molecular Weight389.93 g/mol
Exact Mass389.19
IUPAC Nameethyl 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-(chloromethyl)-4-methylphenyl]propanoate
SMILESCCOC(=O)CC(c1ccc(C)c(CCl)c1)c1ccc(N(C)N)c(N)c1C
InChIInChI=1S/C21H28ClN3O2/c1-5-27-20(26)11-18(15-7-6-13(2)16(10-15)12-22)17-8-9-19(25(4)24)21(23)14(17)3/h6-10,18H,5,11-12,23-24H2,1-4H3
InChIKeyXYMNYNQURBDKEM-UHFFFAOYSA-N
XLogP4.02
TPSA81.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.93
LogP ≤ 54.02
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 ethyl 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-(chloromethyl)-4-methylphenyl]propanoate?
The IUPAC name of ethyl 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-(chloromethyl)-4-methylphenyl]propanoate (CID 145208811) is ethyl 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-(chloromethyl)-4-methylphenyl]propanoate.
What is the SMILES notation for ethyl 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-(chloromethyl)-4-methylphenyl]propanoate?
The canonical SMILES for ethyl 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-(chloromethyl)-4-methylphenyl]propanoate is CCOC(=O)CC(c1ccc(C)c(CCl)c1)c1ccc(N(C)N)c(N)c1C.
What is the InChIKey of ethyl 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-(chloromethyl)-4-methylphenyl]propanoate?
The InChIKey is XYMNYNQURBDKEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClN3O2/c1-5-27-20(26)11-18(15-7-6-13(2)16(10-15)12-22)17-8-9-19(25(4)24)21(23)14(17)3/h6-10,18H,5,11-12,23-24H2,1-4H3.
What are the key properties of ethyl 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-(chloromethyl)-4-methylphenyl]propanoate?
ethyl 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-(chloromethyl)-4-methylphenyl]propanoate has a molecular weight of 389.93 g/mol, XLogP of 4.02, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-(chloromethyl)-4-methylphenyl]propanoate is sourced from PubChem (CID 145208811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).