propan-2-yl N-pentylcarbamate

C9H19NO2 — CID 15322718

IUPACpropan-2-yl N-pentylcarbamate
SMILESCCCCCNC(=O)OC(C)C
InChIInChI=1S/C9H19NO2/c1-4-5-6-7-10-9(11)12-8(2)3/h8H,4-7H2,1-3H3,(H,10,11)
InChIKeyNBJTWYUBIUOXAK-UHFFFAOYSA-N
MW173.26 g/mol
LogP2.31
Rot. Bonds5

About propan-2-yl N-pentylcarbamate

propan-2-yl N-pentylcarbamate (PubChem CID 15322718) has the molecular formula C9H19NO2 and a molecular weight of 173.26 g/mol. Its IUPAC name is propan-2-yl N-pentylcarbamate.

Molecular Properties

Compound Namepropan-2-yl N-pentylcarbamate
PubChem CID15322718
Molecular FormulaC9H19NO2
Molecular Weight173.26 g/mol
Exact Mass173.14
IUPAC Namepropan-2-yl N-pentylcarbamate
SMILESCCCCCNC(=O)OC(C)C
InChIInChI=1S/C9H19NO2/c1-4-5-6-7-10-9(11)12-8(2)3/h8H,4-7H2,1-3H3,(H,10,11)
InChIKeyNBJTWYUBIUOXAK-UHFFFAOYSA-N
XLogP2.31
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.26
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze propan-2-yl N-pentylcarbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of propan-2-yl N-pentylcarbamate?
The IUPAC name of propan-2-yl N-pentylcarbamate (CID 15322718) is propan-2-yl N-pentylcarbamate.
What is the SMILES notation for propan-2-yl N-pentylcarbamate?
The canonical SMILES for propan-2-yl N-pentylcarbamate is CCCCCNC(=O)OC(C)C.
What is the InChIKey of propan-2-yl N-pentylcarbamate?
The InChIKey is NBJTWYUBIUOXAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO2/c1-4-5-6-7-10-9(11)12-8(2)3/h8H,4-7H2,1-3H3,(H,10,11).
What are the key properties of propan-2-yl N-pentylcarbamate?
propan-2-yl N-pentylcarbamate has a molecular weight of 173.26 g/mol, XLogP of 2.31, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl N-pentylcarbamate is sourced from PubChem (CID 15322718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).