3-methylbutan-2-yl N,N-dihexylcarbamate

C18H37NO2 — CID 58096797

IUPAC3-methylbutan-2-yl N,N-dihexylcarbamate
SMILESCCCCCCN(CCCCCC)C(=O)OC(C)C(C)C
InChIInChI=1S/C18H37NO2/c1-6-8-10-12-14-19(15-13-11-9-7-2)18(20)21-17(5)16(3)4/h16-17H,6-15H2,1-5H3
InChIKeyPXNQIWXNCGDVAJ-UHFFFAOYSA-N
MW299.50 g/mol
LogP5.63
Rot. Bonds12

About 3-methylbutan-2-yl N,N-dihexylcarbamate

3-methylbutan-2-yl N,N-dihexylcarbamate (PubChem CID 58096797) has the molecular formula C18H37NO2 and a molecular weight of 299.50 g/mol. Its IUPAC name is 3-methylbutan-2-yl N,N-dihexylcarbamate.

Molecular Properties

Compound Name3-methylbutan-2-yl N,N-dihexylcarbamate
PubChem CID58096797
Molecular FormulaC18H37NO2
Molecular Weight299.50 g/mol
Exact Mass299.28
IUPAC Name3-methylbutan-2-yl N,N-dihexylcarbamate
SMILESCCCCCCN(CCCCCC)C(=O)OC(C)C(C)C
InChIInChI=1S/C18H37NO2/c1-6-8-10-12-14-19(15-13-11-9-7-2)18(20)21-17(5)16(3)4/h16-17H,6-15H2,1-5H3
InChIKeyPXNQIWXNCGDVAJ-UHFFFAOYSA-N
XLogP5.63
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500299.50
LogP ≤ 55.63
H-Bond Donors ≤ 50
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 3-methylbutan-2-yl N,N-dihexylcarbamate?
The IUPAC name of 3-methylbutan-2-yl N,N-dihexylcarbamate (CID 58096797) is 3-methylbutan-2-yl N,N-dihexylcarbamate.
What is the SMILES notation for 3-methylbutan-2-yl N,N-dihexylcarbamate?
The canonical SMILES for 3-methylbutan-2-yl N,N-dihexylcarbamate is CCCCCCN(CCCCCC)C(=O)OC(C)C(C)C.
What is the InChIKey of 3-methylbutan-2-yl N,N-dihexylcarbamate?
The InChIKey is PXNQIWXNCGDVAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H37NO2/c1-6-8-10-12-14-19(15-13-11-9-7-2)18(20)21-17(5)16(3)4/h16-17H,6-15H2,1-5H3.
What are the key properties of 3-methylbutan-2-yl N,N-dihexylcarbamate?
3-methylbutan-2-yl N,N-dihexylcarbamate has a molecular weight of 299.50 g/mol, XLogP of 5.63, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutan-2-yl N,N-dihexylcarbamate is sourced from PubChem (CID 58096797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).