(3-butan-2-yl-4-methylphenyl) N-methylcarbamate

C13H19NO2 — CID 13917

IUPAC(3-butan-2-yl-4-methylphenyl) N-methylcarbamate
SMILESCCC(C)c1cc(OC(=O)NC)ccc1C
InChIInChI=1S/C13H19NO2/c1-5-9(2)12-8-11(7-6-10(12)3)16-13(15)14-4/h6-9H,5H2,1-4H3,(H,14,15)
InChIKeyXKYLVMVPFHKXRJ-UHFFFAOYSA-N
MW221.30 g/mol
LogP3.23
Rot. Bonds3

About (3-butan-2-yl-4-methylphenyl) N-methylcarbamate

(3-butan-2-yl-4-methylphenyl) N-methylcarbamate (PubChem CID 13917) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is (3-butan-2-yl-4-methylphenyl) N-methylcarbamate.

Molecular Properties

Compound Name(3-butan-2-yl-4-methylphenyl) N-methylcarbamate
PubChem CID13917
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Name(3-butan-2-yl-4-methylphenyl) N-methylcarbamate
SMILESCCC(C)c1cc(OC(=O)NC)ccc1C
InChIInChI=1S/C13H19NO2/c1-5-9(2)12-8-11(7-6-10(12)3)16-13(15)14-4/h6-9H,5H2,1-4H3,(H,14,15)
InChIKeyXKYLVMVPFHKXRJ-UHFFFAOYSA-N
XLogP3.23
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3-butan-2-yl-4-methylphenyl) N-methylcarbamate?
The IUPAC name of (3-butan-2-yl-4-methylphenyl) N-methylcarbamate (CID 13917) is (3-butan-2-yl-4-methylphenyl) N-methylcarbamate.
What is the SMILES notation for (3-butan-2-yl-4-methylphenyl) N-methylcarbamate?
The canonical SMILES for (3-butan-2-yl-4-methylphenyl) N-methylcarbamate is CCC(C)c1cc(OC(=O)NC)ccc1C.
What is the InChIKey of (3-butan-2-yl-4-methylphenyl) N-methylcarbamate?
The InChIKey is XKYLVMVPFHKXRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2/c1-5-9(2)12-8-11(7-6-10(12)3)16-13(15)14-4/h6-9H,5H2,1-4H3,(H,14,15).
What are the key properties of (3-butan-2-yl-4-methylphenyl) N-methylcarbamate?
(3-butan-2-yl-4-methylphenyl) N-methylcarbamate has a molecular weight of 221.30 g/mol, XLogP of 3.23, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-butan-2-yl-4-methylphenyl) N-methylcarbamate is sourced from PubChem (CID 13917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).