[4-[amino-[2-(4-methylphenyl)ethyl]amino]phenyl] acetate

C17H20N2O2 — CID 160649953

IUPAC[4-[amino-[2-(4-methylphenyl)ethyl]amino]phenyl] acetate
SMILESCC(=O)Oc1ccc(N(N)CCc2ccc(C)cc2)cc1
InChIInChI=1S/C17H20N2O2/c1-13-3-5-15(6-4-13)11-12-19(18)16-7-9-17(10-8-16)21-14(2)20/h3-10H,11-12,18H2,1-2H3
InChIKeyLZCHKHPTALUGHU-UHFFFAOYSA-N
MW284.36 g/mol
LogP2.84
Rot. Bonds5

About [4-[amino-[2-(4-methylphenyl)ethyl]amino]phenyl] acetate

[4-[amino-[2-(4-methylphenyl)ethyl]amino]phenyl] acetate (PubChem CID 160649953) has the molecular formula C17H20N2O2 and a molecular weight of 284.36 g/mol. Its IUPAC name is [4-[amino-[2-(4-methylphenyl)ethyl]amino]phenyl] acetate.

Molecular Properties

Compound Name[4-[amino-[2-(4-methylphenyl)ethyl]amino]phenyl] acetate
PubChem CID160649953
Molecular FormulaC17H20N2O2
Molecular Weight284.36 g/mol
Exact Mass284.15
IUPAC Name[4-[amino-[2-(4-methylphenyl)ethyl]amino]phenyl] acetate
SMILESCC(=O)Oc1ccc(N(N)CCc2ccc(C)cc2)cc1
InChIInChI=1S/C17H20N2O2/c1-13-3-5-15(6-4-13)11-12-19(18)16-7-9-17(10-8-16)21-14(2)20/h3-10H,11-12,18H2,1-2H3
InChIKeyLZCHKHPTALUGHU-UHFFFAOYSA-N
XLogP2.84
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[amino-[2-(4-methylphenyl)ethyl]amino]phenyl] acetate?
The IUPAC name of [4-[amino-[2-(4-methylphenyl)ethyl]amino]phenyl] acetate (CID 160649953) is [4-[amino-[2-(4-methylphenyl)ethyl]amino]phenyl] acetate.
What is the SMILES notation for [4-[amino-[2-(4-methylphenyl)ethyl]amino]phenyl] acetate?
The canonical SMILES for [4-[amino-[2-(4-methylphenyl)ethyl]amino]phenyl] acetate is CC(=O)Oc1ccc(N(N)CCc2ccc(C)cc2)cc1.
What is the InChIKey of [4-[amino-[2-(4-methylphenyl)ethyl]amino]phenyl] acetate?
The InChIKey is LZCHKHPTALUGHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O2/c1-13-3-5-15(6-4-13)11-12-19(18)16-7-9-17(10-8-16)21-14(2)20/h3-10H,11-12,18H2,1-2H3.
What are the key properties of [4-[amino-[2-(4-methylphenyl)ethyl]amino]phenyl] acetate?
[4-[amino-[2-(4-methylphenyl)ethyl]amino]phenyl] acetate has a molecular weight of 284.36 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[amino-[2-(4-methylphenyl)ethyl]amino]phenyl] acetate is sourced from PubChem (CID 160649953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).