propan-2-yl 2-amino-3-methyl-4-[(2-methylpropan-2-yl)oxymethyl]benzoate

C16H25NO3 — CID 79547960

IUPACpropan-2-yl 2-amino-3-methyl-4-[(2-methylpropan-2-yl)oxymethyl]benzoate
SMILESCc1c(COC(C)(C)C)ccc(C(=O)OC(C)C)c1N
InChIInChI=1S/C16H25NO3/c1-10(2)20-15(18)13-8-7-12(11(3)14(13)17)9-19-16(4,5)6/h7-8,10H,9,17H2,1-6H3
InChIKeyJDZRRVRZKSWECW-UHFFFAOYSA-N
MW279.38 g/mol
LogP3.46
Rot. Bonds4

About propan-2-yl 2-amino-3-methyl-4-[(2-methylpropan-2-yl)oxymethyl]benzoate

propan-2-yl 2-amino-3-methyl-4-[(2-methylpropan-2-yl)oxymethyl]benzoate (PubChem CID 79547960) has the molecular formula C16H25NO3 and a molecular weight of 279.38 g/mol. Its IUPAC name is propan-2-yl 2-amino-3-methyl-4-[(2-methylpropan-2-yl)oxymethyl]benzoate.

Molecular Properties

Compound Namepropan-2-yl 2-amino-3-methyl-4-[(2-methylpropan-2-yl)oxymethyl]benzoate
PubChem CID79547960
Molecular FormulaC16H25NO3
Molecular Weight279.38 g/mol
Exact Mass279.18
IUPAC Namepropan-2-yl 2-amino-3-methyl-4-[(2-methylpropan-2-yl)oxymethyl]benzoate
SMILESCc1c(COC(C)(C)C)ccc(C(=O)OC(C)C)c1N
InChIInChI=1S/C16H25NO3/c1-10(2)20-15(18)13-8-7-12(11(3)14(13)17)9-19-16(4,5)6/h7-8,10H,9,17H2,1-6H3
InChIKeyJDZRRVRZKSWECW-UHFFFAOYSA-N
XLogP3.46
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-amino-3-methyl-4-[(2-methylpropan-2-yl)oxymethyl]benzoate?
The IUPAC name of propan-2-yl 2-amino-3-methyl-4-[(2-methylpropan-2-yl)oxymethyl]benzoate (CID 79547960) is propan-2-yl 2-amino-3-methyl-4-[(2-methylpropan-2-yl)oxymethyl]benzoate.
What is the SMILES notation for propan-2-yl 2-amino-3-methyl-4-[(2-methylpropan-2-yl)oxymethyl]benzoate?
The canonical SMILES for propan-2-yl 2-amino-3-methyl-4-[(2-methylpropan-2-yl)oxymethyl]benzoate is Cc1c(COC(C)(C)C)ccc(C(=O)OC(C)C)c1N.
What is the InChIKey of propan-2-yl 2-amino-3-methyl-4-[(2-methylpropan-2-yl)oxymethyl]benzoate?
The InChIKey is JDZRRVRZKSWECW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3/c1-10(2)20-15(18)13-8-7-12(11(3)14(13)17)9-19-16(4,5)6/h7-8,10H,9,17H2,1-6H3.
What are the key properties of propan-2-yl 2-amino-3-methyl-4-[(2-methylpropan-2-yl)oxymethyl]benzoate?
propan-2-yl 2-amino-3-methyl-4-[(2-methylpropan-2-yl)oxymethyl]benzoate has a molecular weight of 279.38 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-amino-3-methyl-4-[(2-methylpropan-2-yl)oxymethyl]benzoate is sourced from PubChem (CID 79547960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).