2-(3,5-dimethoxyphenyl)propan-2-yl N-aminocarbamate

C12H18N2O4 — CID 2801738

IUPAC2-(3,5-dimethoxyphenyl)propan-2-yl N-aminocarbamate
SMILESCOc1cc(OC)cc(C(C)(C)OC(=O)NN)c1
InChIInChI=1S/C12H18N2O4/c1-12(2,18-11(15)14-13)8-5-9(16-3)7-10(6-8)17-4/h5-7H,13H2,1-4H3,(H,14,15)
InChIKeyRDYVDEBOFNOSEU-UHFFFAOYSA-N
MW254.29 g/mol
LogP1.54
Rot. Bonds4

About 2-(3,5-dimethoxyphenyl)propan-2-yl N-aminocarbamate

2-(3,5-dimethoxyphenyl)propan-2-yl N-aminocarbamate (PubChem CID 2801738) has the molecular formula C12H18N2O4 and a molecular weight of 254.29 g/mol. Its IUPAC name is 2-(3,5-dimethoxyphenyl)propan-2-yl N-aminocarbamate.

Molecular Properties

Compound Name2-(3,5-dimethoxyphenyl)propan-2-yl N-aminocarbamate
PubChem CID2801738
Molecular FormulaC12H18N2O4
Molecular Weight254.29 g/mol
Exact Mass254.13
IUPAC Name2-(3,5-dimethoxyphenyl)propan-2-yl N-aminocarbamate
SMILESCOc1cc(OC)cc(C(C)(C)OC(=O)NN)c1
InChIInChI=1S/C12H18N2O4/c1-12(2,18-11(15)14-13)8-5-9(16-3)7-10(6-8)17-4/h5-7H,13H2,1-4H3,(H,14,15)
InChIKeyRDYVDEBOFNOSEU-UHFFFAOYSA-N
XLogP1.54
TPSA82.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', '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 2-(3,5-dimethoxyphenyl)propan-2-yl N-aminocarbamate?
The IUPAC name of 2-(3,5-dimethoxyphenyl)propan-2-yl N-aminocarbamate (CID 2801738) is 2-(3,5-dimethoxyphenyl)propan-2-yl N-aminocarbamate.
What is the SMILES notation for 2-(3,5-dimethoxyphenyl)propan-2-yl N-aminocarbamate?
The canonical SMILES for 2-(3,5-dimethoxyphenyl)propan-2-yl N-aminocarbamate is COc1cc(OC)cc(C(C)(C)OC(=O)NN)c1.
What is the InChIKey of 2-(3,5-dimethoxyphenyl)propan-2-yl N-aminocarbamate?
The InChIKey is RDYVDEBOFNOSEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4/c1-12(2,18-11(15)14-13)8-5-9(16-3)7-10(6-8)17-4/h5-7H,13H2,1-4H3,(H,14,15).
What are the key properties of 2-(3,5-dimethoxyphenyl)propan-2-yl N-aminocarbamate?
2-(3,5-dimethoxyphenyl)propan-2-yl N-aminocarbamate has a molecular weight of 254.29 g/mol, XLogP of 1.54, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethoxyphenyl)propan-2-yl N-aminocarbamate is sourced from PubChem (CID 2801738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).