tert-butyl N-(3-methyliminopropyl)carbamate

C9H18N2O2 — CID 90298099

IUPACtert-butyl N-(3-methyliminopropyl)carbamate
SMILESC/N=C/CCNC(=O)OC(C)(C)C
InChIInChI=1S/C9H18N2O2/c1-9(2,3)13-8(12)11-7-5-6-10-4/h6H,5,7H2,1-4H3,(H,11,12)/b10-6+
InChIKeyLNDPXBIYAIKKSP-UXBLZVDNSA-N
MW186.25 g/mol
LogP1.60
Rot. Bonds3

About tert-butyl N-(3-methyliminopropyl)carbamate

tert-butyl N-(3-methyliminopropyl)carbamate (PubChem CID 90298099) has the molecular formula C9H18N2O2 and a molecular weight of 186.25 g/mol. Its IUPAC name is tert-butyl N-(3-methyliminopropyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(3-methyliminopropyl)carbamate
PubChem CID90298099
Molecular FormulaC9H18N2O2
Molecular Weight186.25 g/mol
Exact Mass186.14
IUPAC Nametert-butyl N-(3-methyliminopropyl)carbamate
SMILESC/N=C/CCNC(=O)OC(C)(C)C
InChIInChI=1S/C9H18N2O2/c1-9(2,3)13-8(12)11-7-5-6-10-4/h6H,5,7H2,1-4H3,(H,11,12)/b10-6+
InChIKeyLNDPXBIYAIKKSP-UXBLZVDNSA-N
XLogP1.60
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze tert-butyl N-(3-methyliminopropyl)carbamate 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 tert-butyl N-(3-methyliminopropyl)carbamate?
The IUPAC name of tert-butyl N-(3-methyliminopropyl)carbamate (CID 90298099) is tert-butyl N-(3-methyliminopropyl)carbamate.
What is the SMILES notation for tert-butyl N-(3-methyliminopropyl)carbamate?
The canonical SMILES for tert-butyl N-(3-methyliminopropyl)carbamate is C/N=C/CCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-(3-methyliminopropyl)carbamate?
The InChIKey is LNDPXBIYAIKKSP-UXBLZVDNSA-N. The full InChI is InChI=1S/C9H18N2O2/c1-9(2,3)13-8(12)11-7-5-6-10-4/h6H,5,7H2,1-4H3,(H,11,12)/b10-6+.
What are the key properties of tert-butyl N-(3-methyliminopropyl)carbamate?
tert-butyl N-(3-methyliminopropyl)carbamate has a molecular weight of 186.25 g/mol, XLogP of 1.60, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(3-methyliminopropyl)carbamate is sourced from PubChem (CID 90298099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).