3-[ethyl(propan-2-yl)amino]propanoic acid;propan-1-amine

C11H26N2O2 — CID 87700655

IUPAC3-[ethyl(propan-2-yl)amino]propanoic acid;propan-1-amine
SMILESCCCN.CCN(CCC(=O)O)C(C)C
InChIInChI=1S/C8H17NO2.C3H9N/c1-4-9(7(2)3)6-5-8(10)11;1-2-3-4/h7H,4-6H2,1-3H3,(H,10,11);2-4H2,1H3
InChIKeyWNMCBAWXTMJYMN-UHFFFAOYSA-N
MW218.34 g/mol
LogP1.55
Rot. Bonds6

About 3-[ethyl(propan-2-yl)amino]propanoic acid;propan-1-amine

3-[ethyl(propan-2-yl)amino]propanoic acid;propan-1-amine (PubChem CID 87700655) has the molecular formula C11H26N2O2 and a molecular weight of 218.34 g/mol. Its IUPAC name is 3-[ethyl(propan-2-yl)amino]propanoic acid;propan-1-amine.

Molecular Properties

Compound Name3-[ethyl(propan-2-yl)amino]propanoic acid;propan-1-amine
PubChem CID87700655
Molecular FormulaC11H26N2O2
Molecular Weight218.34 g/mol
Exact Mass218.20
IUPAC Name3-[ethyl(propan-2-yl)amino]propanoic acid;propan-1-amine
SMILESCCCN.CCN(CCC(=O)O)C(C)C
InChIInChI=1S/C8H17NO2.C3H9N/c1-4-9(7(2)3)6-5-8(10)11;1-2-3-4/h7H,4-6H2,1-3H3,(H,10,11);2-4H2,1H3
InChIKeyWNMCBAWXTMJYMN-UHFFFAOYSA-N
XLogP1.55
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.34
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[ethyl(propan-2-yl)amino]propanoic acid;propan-1-amine?
The IUPAC name of 3-[ethyl(propan-2-yl)amino]propanoic acid;propan-1-amine (CID 87700655) is 3-[ethyl(propan-2-yl)amino]propanoic acid;propan-1-amine.
What is the SMILES notation for 3-[ethyl(propan-2-yl)amino]propanoic acid;propan-1-amine?
The canonical SMILES for 3-[ethyl(propan-2-yl)amino]propanoic acid;propan-1-amine is CCCN.CCN(CCC(=O)O)C(C)C.
What is the InChIKey of 3-[ethyl(propan-2-yl)amino]propanoic acid;propan-1-amine?
The InChIKey is WNMCBAWXTMJYMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO2.C3H9N/c1-4-9(7(2)3)6-5-8(10)11;1-2-3-4/h7H,4-6H2,1-3H3,(H,10,11);2-4H2,1H3.
What are the key properties of 3-[ethyl(propan-2-yl)amino]propanoic acid;propan-1-amine?
3-[ethyl(propan-2-yl)amino]propanoic acid;propan-1-amine has a molecular weight of 218.34 g/mol, XLogP of 1.55, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl(propan-2-yl)amino]propanoic acid;propan-1-amine is sourced from PubChem (CID 87700655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).