(4-methylphenyl) N-hexylcarbamate

C14H21NO2 — CID 42646583

IUPAC(4-methylphenyl) N-hexylcarbamate
SMILESCCCCCCNC(=O)Oc1ccc(C)cc1
InChIInChI=1S/C14H21NO2/c1-3-4-5-6-11-15-14(16)17-13-9-7-12(2)8-10-13/h7-10H,3-6,11H2,1-2H3,(H,15,16)
InChIKeyVJCMYRWPWMLBGE-UHFFFAOYSA-N
MW235.33 g/mol
LogP3.66
Rot. Bonds6

About (4-methylphenyl) N-hexylcarbamate

(4-methylphenyl) N-hexylcarbamate (PubChem CID 42646583) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is (4-methylphenyl) N-hexylcarbamate.

Molecular Properties

Compound Name(4-methylphenyl) N-hexylcarbamate
PubChem CID42646583
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC Name(4-methylphenyl) N-hexylcarbamate
SMILESCCCCCCNC(=O)Oc1ccc(C)cc1
InChIInChI=1S/C14H21NO2/c1-3-4-5-6-11-15-14(16)17-13-9-7-12(2)8-10-13/h7-10H,3-6,11H2,1-2H3,(H,15,16)
InChIKeyVJCMYRWPWMLBGE-UHFFFAOYSA-N
XLogP3.66
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 (4-methylphenyl) N-hexylcarbamate?
The IUPAC name of (4-methylphenyl) N-hexylcarbamate (CID 42646583) is (4-methylphenyl) N-hexylcarbamate.
What is the SMILES notation for (4-methylphenyl) N-hexylcarbamate?
The canonical SMILES for (4-methylphenyl) N-hexylcarbamate is CCCCCCNC(=O)Oc1ccc(C)cc1.
What is the InChIKey of (4-methylphenyl) N-hexylcarbamate?
The InChIKey is VJCMYRWPWMLBGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2/c1-3-4-5-6-11-15-14(16)17-13-9-7-12(2)8-10-13/h7-10H,3-6,11H2,1-2H3,(H,15,16).
What are the key properties of (4-methylphenyl) N-hexylcarbamate?
(4-methylphenyl) N-hexylcarbamate has a molecular weight of 235.33 g/mol, XLogP of 3.66, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl) N-hexylcarbamate is sourced from PubChem (CID 42646583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).