methyl 3-[3-amino-4-[amino(methyl)amino]phenyl]-3-[4-chloro-3-(hydroxymethyl)phenyl]propanoate

C18H22ClN3O3 — CID 144867375

IUPACmethyl 3-[3-amino-4-[amino(methyl)amino]phenyl]-3-[4-chloro-3-(hydroxymethyl)phenyl]propanoate
SMILESCOC(=O)CC(c1ccc(N(C)N)c(N)c1)c1ccc(Cl)c(CO)c1
InChIInChI=1S/C18H22ClN3O3/c1-22(21)17-6-4-12(8-16(17)20)14(9-18(24)25-2)11-3-5-15(19)13(7-11)10-23/h3-8,14,23H,9-10,20-21H2,1-2H3
InChIKeyWWBATMRHIOQOMF-UHFFFAOYSA-N
MW363.85 g/mol
LogP2.42
Rot. Bonds6

About methyl 3-[3-amino-4-[amino(methyl)amino]phenyl]-3-[4-chloro-3-(hydroxymethyl)phenyl]propanoate

methyl 3-[3-amino-4-[amino(methyl)amino]phenyl]-3-[4-chloro-3-(hydroxymethyl)phenyl]propanoate (PubChem CID 144867375) has the molecular formula C18H22ClN3O3 and a molecular weight of 363.85 g/mol. Its IUPAC name is methyl 3-[3-amino-4-[amino(methyl)amino]phenyl]-3-[4-chloro-3-(hydroxymethyl)phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[3-amino-4-[amino(methyl)amino]phenyl]-3-[4-chloro-3-(hydroxymethyl)phenyl]propanoate
PubChem CID144867375
Molecular FormulaC18H22ClN3O3
Molecular Weight363.85 g/mol
Exact Mass363.13
IUPAC Namemethyl 3-[3-amino-4-[amino(methyl)amino]phenyl]-3-[4-chloro-3-(hydroxymethyl)phenyl]propanoate
SMILESCOC(=O)CC(c1ccc(N(C)N)c(N)c1)c1ccc(Cl)c(CO)c1
InChIInChI=1S/C18H22ClN3O3/c1-22(21)17-6-4-12(8-16(17)20)14(9-18(24)25-2)11-3-5-15(19)13(7-11)10-23/h3-8,14,23H,9-10,20-21H2,1-2H3
InChIKeyWWBATMRHIOQOMF-UHFFFAOYSA-N
XLogP2.42
TPSA101.81 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.85
LogP ≤ 52.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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(methyl)amino]phenyl]-3-[4-chloro-3-(hydroxymethyl)phenyl]propanoate?
The IUPAC name of methyl 3-[3-amino-4-[amino(methyl)amino]phenyl]-3-[4-chloro-3-(hydroxymethyl)phenyl]propanoate (CID 144867375) is methyl 3-[3-amino-4-[amino(methyl)amino]phenyl]-3-[4-chloro-3-(hydroxymethyl)phenyl]propanoate.
What is the SMILES notation for methyl 3-[3-amino-4-[amino(methyl)amino]phenyl]-3-[4-chloro-3-(hydroxymethyl)phenyl]propanoate?
The canonical SMILES for methyl 3-[3-amino-4-[amino(methyl)amino]phenyl]-3-[4-chloro-3-(hydroxymethyl)phenyl]propanoate is COC(=O)CC(c1ccc(N(C)N)c(N)c1)c1ccc(Cl)c(CO)c1.
What is the InChIKey of methyl 3-[3-amino-4-[amino(methyl)amino]phenyl]-3-[4-chloro-3-(hydroxymethyl)phenyl]propanoate?
The InChIKey is WWBATMRHIOQOMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN3O3/c1-22(21)17-6-4-12(8-16(17)20)14(9-18(24)25-2)11-3-5-15(19)13(7-11)10-23/h3-8,14,23H,9-10,20-21H2,1-2H3.
What are the key properties of methyl 3-[3-amino-4-[amino(methyl)amino]phenyl]-3-[4-chloro-3-(hydroxymethyl)phenyl]propanoate?
methyl 3-[3-amino-4-[amino(methyl)amino]phenyl]-3-[4-chloro-3-(hydroxymethyl)phenyl]propanoate has a molecular weight of 363.85 g/mol, XLogP of 2.42, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-amino-4-[amino(methyl)amino]phenyl]-3-[4-chloro-3-(hydroxymethyl)phenyl]propanoate is sourced from PubChem (CID 144867375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).