tert-butyl acetate;cyclopropanamine

C9H19NO2 — CID 174763638

IUPACtert-butyl acetate;cyclopropanamine
SMILESCC(=O)OC(C)(C)C.NC1CC1
InChIInChI=1S/C6H12O2.C3H7N/c1-5(7)8-6(2,3)4;4-3-1-2-3/h1-4H3;3H,1-2,4H2
InChIKeyXHUADTIMVUWWCG-UHFFFAOYSA-N
MW173.26 g/mol
LogP1.46
Rot. Bonds

About tert-butyl acetate;cyclopropanamine

tert-butyl acetate;cyclopropanamine (PubChem CID 174763638) has the molecular formula C9H19NO2 and a molecular weight of 173.26 g/mol. Its IUPAC name is tert-butyl acetate;cyclopropanamine.

Molecular Properties

Compound Nametert-butyl acetate;cyclopropanamine
PubChem CID174763638
Molecular FormulaC9H19NO2
Molecular Weight173.26 g/mol
Exact Mass173.14
IUPAC Nametert-butyl acetate;cyclopropanamine
SMILESCC(=O)OC(C)(C)C.NC1CC1
InChIInChI=1S/C6H12O2.C3H7N/c1-5(7)8-6(2,3)4;4-3-1-2-3/h1-4H3;3H,1-2,4H2
InChIKeyXHUADTIMVUWWCG-UHFFFAOYSA-N
XLogP1.46
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.26
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl acetate;cyclopropanamine?
The IUPAC name of tert-butyl acetate;cyclopropanamine (CID 174763638) is tert-butyl acetate;cyclopropanamine.
What is the SMILES notation for tert-butyl acetate;cyclopropanamine?
The canonical SMILES for tert-butyl acetate;cyclopropanamine is CC(=O)OC(C)(C)C.NC1CC1.
What is the InChIKey of tert-butyl acetate;cyclopropanamine?
The InChIKey is XHUADTIMVUWWCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O2.C3H7N/c1-5(7)8-6(2,3)4;4-3-1-2-3/h1-4H3;3H,1-2,4H2.
What are the key properties of tert-butyl acetate;cyclopropanamine?
tert-butyl acetate;cyclopropanamine has a molecular weight of 173.26 g/mol, XLogP of 1.46, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl acetate;cyclopropanamine is sourced from PubChem (CID 174763638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).