tert-butyl N-[3-(methylamino)propyl]carbamate

C9H20N2O2 — CID 11309987

IUPACtert-butyl N-[3-(methylamino)propyl]carbamate
SMILESCNCCCNC(=O)OC(C)(C)C
InChIInChI=1S/C9H20N2O2/c1-9(2,3)13-8(12)11-7-5-6-10-4/h10H,5-7H2,1-4H3,(H,11,12)
InChIKeyYIMSPDZAVBIXRT-UHFFFAOYSA-N
MW188.27 g/mol
LogP1.12
Rot. Bonds4

About tert-butyl N-[3-(methylamino)propyl]carbamate

tert-butyl N-[3-(methylamino)propyl]carbamate (PubChem CID 11309987) has the molecular formula C9H20N2O2 and a molecular weight of 188.27 g/mol. Its IUPAC name is tert-butyl N-[3-(methylamino)propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(methylamino)propyl]carbamate
PubChem CID11309987
Molecular FormulaC9H20N2O2
Molecular Weight188.27 g/mol
Exact Mass188.15
IUPAC Nametert-butyl N-[3-(methylamino)propyl]carbamate
SMILESCNCCCNC(=O)OC(C)(C)C
InChIInChI=1S/C9H20N2O2/c1-9(2,3)13-8(12)11-7-5-6-10-4/h10H,5-7H2,1-4H3,(H,11,12)
InChIKeyYIMSPDZAVBIXRT-UHFFFAOYSA-N
XLogP1.12
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.27
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 tert-butyl N-[3-(methylamino)propyl]carbamate?
The IUPAC name of tert-butyl N-[3-(methylamino)propyl]carbamate (CID 11309987) is tert-butyl N-[3-(methylamino)propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(methylamino)propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(methylamino)propyl]carbamate is CNCCCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[3-(methylamino)propyl]carbamate?
The InChIKey is YIMSPDZAVBIXRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20N2O2/c1-9(2,3)13-8(12)11-7-5-6-10-4/h10H,5-7H2,1-4H3,(H,11,12).
What are the key properties of tert-butyl N-[3-(methylamino)propyl]carbamate?
tert-butyl N-[3-(methylamino)propyl]carbamate has a molecular weight of 188.27 g/mol, XLogP of 1.12, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(methylamino)propyl]carbamate is sourced from PubChem (CID 11309987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).