tert-butyl N-[3-[2-(3-aminopropoxy)ethoxy]propyl]carbamate

C13H28N2O4 — CID 23156917

IUPACtert-butyl N-[3-[2-(3-aminopropoxy)ethoxy]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCOCCOCCCN
InChIInChI=1S/C13H28N2O4/c1-13(2,3)19-12(16)15-7-5-9-18-11-10-17-8-4-6-14/h4-11,14H2,1-3H3,(H,15,16)
InChIKeyVENKBTRFJOWPPW-UHFFFAOYSA-N
MW276.38 g/mol
LogP1.28
Rot. Bonds10

About tert-butyl N-[3-[2-(3-aminopropoxy)ethoxy]propyl]carbamate

tert-butyl N-[3-[2-(3-aminopropoxy)ethoxy]propyl]carbamate (PubChem CID 23156917) has the molecular formula C13H28N2O4 and a molecular weight of 276.38 g/mol. Its IUPAC name is tert-butyl N-[3-[2-(3-aminopropoxy)ethoxy]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[2-(3-aminopropoxy)ethoxy]propyl]carbamate
PubChem CID23156917
Molecular FormulaC13H28N2O4
Molecular Weight276.38 g/mol
Exact Mass276.20
IUPAC Nametert-butyl N-[3-[2-(3-aminopropoxy)ethoxy]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCOCCOCCCN
InChIInChI=1S/C13H28N2O4/c1-13(2,3)19-12(16)15-7-5-9-18-11-10-17-8-4-6-14/h4-11,14H2,1-3H3,(H,15,16)
InChIKeyVENKBTRFJOWPPW-UHFFFAOYSA-N
XLogP1.28
TPSA82.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Carbamic acid, butyl-, 1,2-ethanediyl ester
CID 44392415
tert-butyl N-{2-[2-(2-aminoethoxy)ethoxy]ethyl}carbamate
CID 9881394
tert-Butyl (2-(2-(2-(2-aminoethoxy)ethoxy)ethoxy)ethyl)carbamate
CID 10493865
tert-butyl N-(3-(2-(2-(3-aminopropoxy)ethoxy)ethoxy)propyl)carbamate
CID 11989604
Ethyl 3-{[(tert-butoxy)carbonyl]amino}propanoate
CID 15933116
tert-butyl N-{3-[2-(2-hydroxyethoxy)ethoxy]propyl}carbamate
CID 122164031
Carbamic acid, (3-hydroxypropyl)-, isopropyl ester, carbamate
CID 56049
Carbamic acid, (3-hydroxypropyl)-, ethyl ester, propylcarbamate
CID 56219
Boc-NH-PEG4-amine
CID 11688612
tert-butyl N-[2-(3-aminopropoxy)ethyl]carbamate
CID 45092310
BocNH-PEG2-CH2CH2NHMe
CID 86230361
tert-butyl N-[3-(2-aminoethoxy)propyl]carbamate
CID 87187149

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[2-(3-aminopropoxy)ethoxy]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[2-(3-aminopropoxy)ethoxy]propyl]carbamate (CID 23156917) is tert-butyl N-[3-[2-(3-aminopropoxy)ethoxy]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[2-(3-aminopropoxy)ethoxy]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[2-(3-aminopropoxy)ethoxy]propyl]carbamate is CC(C)(C)OC(=O)NCCCOCCOCCCN.
What is the InChIKey of tert-butyl N-[3-[2-(3-aminopropoxy)ethoxy]propyl]carbamate?
The InChIKey is VENKBTRFJOWPPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N2O4/c1-13(2,3)19-12(16)15-7-5-9-18-11-10-17-8-4-6-14/h4-11,14H2,1-3H3,(H,15,16).
What are the key properties of tert-butyl N-[3-[2-(3-aminopropoxy)ethoxy]propyl]carbamate?
tert-butyl N-[3-[2-(3-aminopropoxy)ethoxy]propyl]carbamate has a molecular weight of 276.38 g/mol, XLogP of 1.28, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[2-(3-aminopropoxy)ethoxy]propyl]carbamate is sourced from PubChem (CID 23156917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).