butyl N-butylcarbamate

C9H19NO2 — CID 10374900

IUPACbutyl N-butylcarbamate
SMILESCCCCNC(=O)OCCCC
InChIInChI=1S/C9H19NO2/c1-3-5-7-10-9(11)12-8-6-4-2/h3-8H2,1-2H3,(H,10,11)
InChIKeyMVNKBMJGPYEMDH-UHFFFAOYSA-N
MW173.26 g/mol
LogP2.31
Rot. Bonds6

About butyl N-butylcarbamate

butyl N-butylcarbamate (PubChem CID 10374900) has the molecular formula C9H19NO2 and a molecular weight of 173.26 g/mol. Its IUPAC name is butyl N-butylcarbamate.

Molecular Properties

Compound Namebutyl N-butylcarbamate
PubChem CID10374900
Molecular FormulaC9H19NO2
Molecular Weight173.26 g/mol
Exact Mass173.14
IUPAC Namebutyl N-butylcarbamate
SMILESCCCCNC(=O)OCCCC
InChIInChI=1S/C9H19NO2/c1-3-5-7-10-9(11)12-8-6-4-2/h3-8H2,1-2H3,(H,10,11)
InChIKeyMVNKBMJGPYEMDH-UHFFFAOYSA-N
XLogP2.31
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
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 butyl N-butylcarbamate 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 butyl N-butylcarbamate?
The IUPAC name of butyl N-butylcarbamate (CID 10374900) is butyl N-butylcarbamate.
What is the SMILES notation for butyl N-butylcarbamate?
The canonical SMILES for butyl N-butylcarbamate is CCCCNC(=O)OCCCC.
What is the InChIKey of butyl N-butylcarbamate?
The InChIKey is MVNKBMJGPYEMDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO2/c1-3-5-7-10-9(11)12-8-6-4-2/h3-8H2,1-2H3,(H,10,11).
What are the key properties of butyl N-butylcarbamate?
butyl N-butylcarbamate has a molecular weight of 173.26 g/mol, XLogP of 2.31, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butyl N-butylcarbamate is sourced from PubChem (CID 10374900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).