[4-[3-[(1-amino-2-methylpropan-2-yl)amino]-2-hydroxypropoxy]-2,3,6-trimethylphenyl] acetate

C18H30N2O4 — CID 54276439

IUPAC[4-[3-[(1-amino-2-methylpropan-2-yl)amino]-2-hydroxypropoxy]-2,3,6-trimethylphenyl] acetate
SMILESCC(=O)Oc1c(C)cc(OCC(O)CNC(C)(C)CN)c(C)c1C
InChIInChI=1S/C18H30N2O4/c1-11-7-16(12(2)13(3)17(11)24-14(4)21)23-9-15(22)8-20-18(5,6)10-19/h7,15,20,22H,8-10,19H2,1-6H3
InChIKeyRNTAWNUUQNNOJW-UHFFFAOYSA-N
MW338.45 g/mol
LogP1.60
Rot. Bonds8

About [4-[3-[(1-amino-2-methylpropan-2-yl)amino]-2-hydroxypropoxy]-2,3,6-trimethylphenyl] acetate

[4-[3-[(1-amino-2-methylpropan-2-yl)amino]-2-hydroxypropoxy]-2,3,6-trimethylphenyl] acetate (PubChem CID 54276439) has the molecular formula C18H30N2O4 and a molecular weight of 338.45 g/mol. Its IUPAC name is [4-[3-[(1-amino-2-methylpropan-2-yl)amino]-2-hydroxypropoxy]-2,3,6-trimethylphenyl] acetate.

Molecular Properties

Compound Name[4-[3-[(1-amino-2-methylpropan-2-yl)amino]-2-hydroxypropoxy]-2,3,6-trimethylphenyl] acetate
PubChem CID54276439
Molecular FormulaC18H30N2O4
Molecular Weight338.45 g/mol
Exact Mass338.22
IUPAC Name[4-[3-[(1-amino-2-methylpropan-2-yl)amino]-2-hydroxypropoxy]-2,3,6-trimethylphenyl] acetate
SMILESCC(=O)Oc1c(C)cc(OCC(O)CNC(C)(C)CN)c(C)c1C
InChIInChI=1S/C18H30N2O4/c1-11-7-16(12(2)13(3)17(11)24-14(4)21)23-9-15(22)8-20-18(5,6)10-19/h7,15,20,22H,8-10,19H2,1-6H3
InChIKeyRNTAWNUUQNNOJW-UHFFFAOYSA-N
XLogP1.60
TPSA93.81 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 51.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[3-[(1-amino-2-methylpropan-2-yl)amino]-2-hydroxypropoxy]-2,3,6-trimethylphenyl] acetate?
The IUPAC name of [4-[3-[(1-amino-2-methylpropan-2-yl)amino]-2-hydroxypropoxy]-2,3,6-trimethylphenyl] acetate (CID 54276439) is [4-[3-[(1-amino-2-methylpropan-2-yl)amino]-2-hydroxypropoxy]-2,3,6-trimethylphenyl] acetate.
What is the SMILES notation for [4-[3-[(1-amino-2-methylpropan-2-yl)amino]-2-hydroxypropoxy]-2,3,6-trimethylphenyl] acetate?
The canonical SMILES for [4-[3-[(1-amino-2-methylpropan-2-yl)amino]-2-hydroxypropoxy]-2,3,6-trimethylphenyl] acetate is CC(=O)Oc1c(C)cc(OCC(O)CNC(C)(C)CN)c(C)c1C.
What is the InChIKey of [4-[3-[(1-amino-2-methylpropan-2-yl)amino]-2-hydroxypropoxy]-2,3,6-trimethylphenyl] acetate?
The InChIKey is RNTAWNUUQNNOJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N2O4/c1-11-7-16(12(2)13(3)17(11)24-14(4)21)23-9-15(22)8-20-18(5,6)10-19/h7,15,20,22H,8-10,19H2,1-6H3.
What are the key properties of [4-[3-[(1-amino-2-methylpropan-2-yl)amino]-2-hydroxypropoxy]-2,3,6-trimethylphenyl] acetate?
[4-[3-[(1-amino-2-methylpropan-2-yl)amino]-2-hydroxypropoxy]-2,3,6-trimethylphenyl] acetate has a molecular weight of 338.45 g/mol, XLogP of 1.60, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[(1-amino-2-methylpropan-2-yl)amino]-2-hydroxypropoxy]-2,3,6-trimethylphenyl] acetate is sourced from PubChem (CID 54276439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).