tert-butyl 3-(propylamino)propanoate;ethane

C14H33NO2 — CID 143325364

IUPACtert-butyl 3-(propylamino)propanoate;ethane
SMILESCC.CC.CCCNCCC(=O)OC(C)(C)C
InChIInChI=1S/C10H21NO2.2C2H6/c1-5-7-11-8-6-9(12)13-10(2,3)4;2*1-2/h11H,5-8H2,1-4H3;2*1-2H3
InChIKeyMJSNBIYKUIWWOH-UHFFFAOYSA-N
MW247.42 g/mol
LogP3.77
Rot. Bonds5

About tert-butyl 3-(propylamino)propanoate;ethane

tert-butyl 3-(propylamino)propanoate;ethane (PubChem CID 143325364) has the molecular formula C14H33NO2 and a molecular weight of 247.42 g/mol. Its IUPAC name is tert-butyl 3-(propylamino)propanoate;ethane.

Molecular Properties

Compound Nametert-butyl 3-(propylamino)propanoate;ethane
PubChem CID143325364
Molecular FormulaC14H33NO2
Molecular Weight247.42 g/mol
Exact Mass247.25
IUPAC Nametert-butyl 3-(propylamino)propanoate;ethane
SMILESCC.CC.CCCNCCC(=O)OC(C)(C)C
InChIInChI=1S/C10H21NO2.2C2H6/c1-5-7-11-8-6-9(12)13-10(2,3)4;2*1-2/h11H,5-8H2,1-4H3;2*1-2H3
InChIKeyMJSNBIYKUIWWOH-UHFFFAOYSA-N
XLogP3.77
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.42
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-(propylamino)butanoate
CID 22329227
tert-butyl 3-(3-hydroxypropylamino)propanoate
CID 18940757
tert-butyl 3-(2,2-dimethylbutylamino)propanoate
CID 103700008
tert-butyl 3-(4-hydroxybutylamino)propanoate
CID 106842831
tert-butyl 3-[(5-amino-5-oxopentyl)amino]propanoate
CID 106238269
3-methylpentan-3-yl 3-[[3-(3-methylpentan-3-yloxy)-3-oxopropyl]amino]propanoate
CID 88896052
tert-butyl 3-[2-[2-(6-hydroxyhexylamino)ethylamino]ethylamino]propanoate
CID 87946722
tert-butyl 3-[2-(4-methylcyclohexyl)ethylamino]propanoate
CID 103252764
tert-butyl N-[2-(propylamino)ethyl]carbamate
CID 14925149
tert-butyl 3-(3-triethoxysilylpropylamino)propanoate
CID 22345864
tert-butyl 3-[2-[methyl(propan-2-yl)amino]ethylamino]propanoate
CID 103249343
tert-butyl 3-(4-methylsulfanylbutylamino)propanoate
CID 103264069

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(propylamino)propanoate;ethane?
The IUPAC name of tert-butyl 3-(propylamino)propanoate;ethane (CID 143325364) is tert-butyl 3-(propylamino)propanoate;ethane.
What is the SMILES notation for tert-butyl 3-(propylamino)propanoate;ethane?
The canonical SMILES for tert-butyl 3-(propylamino)propanoate;ethane is CC.CC.CCCNCCC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-(propylamino)propanoate;ethane?
The InChIKey is MJSNBIYKUIWWOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21NO2.2C2H6/c1-5-7-11-8-6-9(12)13-10(2,3)4;2*1-2/h11H,5-8H2,1-4H3;2*1-2H3.
What are the key properties of tert-butyl 3-(propylamino)propanoate;ethane?
tert-butyl 3-(propylamino)propanoate;ethane has a molecular weight of 247.42 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(propylamino)propanoate;ethane is sourced from PubChem (CID 143325364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).