(3-pentan-3-ylphenyl) N-methylcarbamate

C13H19NO2 — CID 12643

IUPAC(3-pentan-3-ylphenyl) N-methylcarbamate
SMILESCCC(CC)c1cccc(OC(=O)NC)c1
InChIInChI=1S/C13H19NO2/c1-4-10(5-2)11-7-6-8-12(9-11)16-13(15)14-3/h6-10H,4-5H2,1-3H3,(H,14,15)
InChIKeySMSFWBAOKCZZBF-UHFFFAOYSA-N
MW221.30 g/mol
LogP3.31
Rot. Bonds4

About (3-pentan-3-ylphenyl) N-methylcarbamate

(3-pentan-3-ylphenyl) N-methylcarbamate (PubChem CID 12643) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is (3-pentan-3-ylphenyl) N-methylcarbamate.

Molecular Properties

Compound Name(3-pentan-3-ylphenyl) N-methylcarbamate
PubChem CID12643
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Name(3-pentan-3-ylphenyl) N-methylcarbamate
SMILESCCC(CC)c1cccc(OC(=O)NC)c1
InChIInChI=1S/C13H19NO2/c1-4-10(5-2)11-7-6-8-12(9-11)16-13(15)14-3/h6-10H,4-5H2,1-3H3,(H,14,15)
InChIKeySMSFWBAOKCZZBF-UHFFFAOYSA-N
XLogP3.31
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3-pentan-3-ylphenyl) N-methylcarbamate?
The IUPAC name of (3-pentan-3-ylphenyl) N-methylcarbamate (CID 12643) is (3-pentan-3-ylphenyl) N-methylcarbamate.
What is the SMILES notation for (3-pentan-3-ylphenyl) N-methylcarbamate?
The canonical SMILES for (3-pentan-3-ylphenyl) N-methylcarbamate is CCC(CC)c1cccc(OC(=O)NC)c1.
What is the InChIKey of (3-pentan-3-ylphenyl) N-methylcarbamate?
The InChIKey is SMSFWBAOKCZZBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2/c1-4-10(5-2)11-7-6-8-12(9-11)16-13(15)14-3/h6-10H,4-5H2,1-3H3,(H,14,15).
What are the key properties of (3-pentan-3-ylphenyl) N-methylcarbamate?
(3-pentan-3-ylphenyl) N-methylcarbamate has a molecular weight of 221.30 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-pentan-3-ylphenyl) N-methylcarbamate is sourced from PubChem (CID 12643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).