tert-butyl N-[3-(3-aminopropoxy)propyl]-N-methylcarbamate

C12H26N2O3 — CID 146598446

IUPACtert-butyl N-[3-(3-aminopropoxy)propyl]-N-methylcarbamate
SMILESCN(CCCOCCCN)C(=O)OC(C)(C)C
InChIInChI=1S/C12H26N2O3/c1-12(2,3)17-11(15)14(4)8-6-10-16-9-5-7-13/h5-10,13H2,1-4H3
InChIKeyHFJJYXCWZMNFNS-UHFFFAOYSA-N
MW246.35 g/mol
LogP1.61
Rot. Bonds7

About tert-butyl N-[3-(3-aminopropoxy)propyl]-N-methylcarbamate

tert-butyl N-[3-(3-aminopropoxy)propyl]-N-methylcarbamate (PubChem CID 146598446) has the molecular formula C12H26N2O3 and a molecular weight of 246.35 g/mol. Its IUPAC name is tert-butyl N-[3-(3-aminopropoxy)propyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(3-aminopropoxy)propyl]-N-methylcarbamate
PubChem CID146598446
Molecular FormulaC12H26N2O3
Molecular Weight246.35 g/mol
Exact Mass246.19
IUPAC Nametert-butyl N-[3-(3-aminopropoxy)propyl]-N-methylcarbamate
SMILESCN(CCCOCCCN)C(=O)OC(C)(C)C
InChIInChI=1S/C12H26N2O3/c1-12(2,3)17-11(15)14(4)8-6-10-16-9-5-7-13/h5-10,13H2,1-4H3
InChIKeyHFJJYXCWZMNFNS-UHFFFAOYSA-N
XLogP1.61
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(3-aminopropoxy)propyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[3-(3-aminopropoxy)propyl]-N-methylcarbamate (CID 146598446) is tert-butyl N-[3-(3-aminopropoxy)propyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[3-(3-aminopropoxy)propyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[3-(3-aminopropoxy)propyl]-N-methylcarbamate is CN(CCCOCCCN)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[3-(3-aminopropoxy)propyl]-N-methylcarbamate?
The InChIKey is HFJJYXCWZMNFNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26N2O3/c1-12(2,3)17-11(15)14(4)8-6-10-16-9-5-7-13/h5-10,13H2,1-4H3.
What are the key properties of tert-butyl N-[3-(3-aminopropoxy)propyl]-N-methylcarbamate?
tert-butyl N-[3-(3-aminopropoxy)propyl]-N-methylcarbamate has a molecular weight of 246.35 g/mol, XLogP of 1.61, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(3-aminopropoxy)propyl]-N-methylcarbamate is sourced from PubChem (CID 146598446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).