2-methylpropyl N-[2-(4-bromo-3-methylphenoxy)ethyl]carbamate

C14H20BrNO3 — CID 91579496

IUPAC2-methylpropyl N-[2-(4-bromo-3-methylphenoxy)ethyl]carbamate
SMILESCc1cc(OCCNC(=O)OCC(C)C)ccc1Br
InChIInChI=1S/C14H20BrNO3/c1-10(2)9-19-14(17)16-6-7-18-12-4-5-13(15)11(3)8-12/h4-5,8,10H,6-7,9H2,1-3H3,(H,16,17)
InChIKeyMRCSJTHEWDTLEP-UHFFFAOYSA-N
MW330.22 g/mol
LogP3.52
Rot. Bonds6

About 2-methylpropyl N-[2-(4-bromo-3-methylphenoxy)ethyl]carbamate

2-methylpropyl N-[2-(4-bromo-3-methylphenoxy)ethyl]carbamate (PubChem CID 91579496) has the molecular formula C14H20BrNO3 and a molecular weight of 330.22 g/mol. Its IUPAC name is 2-methylpropyl N-[2-(4-bromo-3-methylphenoxy)ethyl]carbamate.

Molecular Properties

Compound Name2-methylpropyl N-[2-(4-bromo-3-methylphenoxy)ethyl]carbamate
PubChem CID91579496
Molecular FormulaC14H20BrNO3
Molecular Weight330.22 g/mol
Exact Mass329.06
IUPAC Name2-methylpropyl N-[2-(4-bromo-3-methylphenoxy)ethyl]carbamate
SMILESCc1cc(OCCNC(=O)OCC(C)C)ccc1Br
InChIInChI=1S/C14H20BrNO3/c1-10(2)9-19-14(17)16-6-7-18-12-4-5-13(15)11(3)8-12/h4-5,8,10H,6-7,9H2,1-3H3,(H,16,17)
InChIKeyMRCSJTHEWDTLEP-UHFFFAOYSA-N
XLogP3.52
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.22
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl N-[2-(4-bromo-3-methylphenoxy)ethyl]carbamate?
The IUPAC name of 2-methylpropyl N-[2-(4-bromo-3-methylphenoxy)ethyl]carbamate (CID 91579496) is 2-methylpropyl N-[2-(4-bromo-3-methylphenoxy)ethyl]carbamate.
What is the SMILES notation for 2-methylpropyl N-[2-(4-bromo-3-methylphenoxy)ethyl]carbamate?
The canonical SMILES for 2-methylpropyl N-[2-(4-bromo-3-methylphenoxy)ethyl]carbamate is Cc1cc(OCCNC(=O)OCC(C)C)ccc1Br.
What is the InChIKey of 2-methylpropyl N-[2-(4-bromo-3-methylphenoxy)ethyl]carbamate?
The InChIKey is MRCSJTHEWDTLEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO3/c1-10(2)9-19-14(17)16-6-7-18-12-4-5-13(15)11(3)8-12/h4-5,8,10H,6-7,9H2,1-3H3,(H,16,17).
What are the key properties of 2-methylpropyl N-[2-(4-bromo-3-methylphenoxy)ethyl]carbamate?
2-methylpropyl N-[2-(4-bromo-3-methylphenoxy)ethyl]carbamate has a molecular weight of 330.22 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl N-[2-(4-bromo-3-methylphenoxy)ethyl]carbamate is sourced from PubChem (CID 91579496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).