ethane;4-methylaniline;propanoic acid

C14H27NO2 — CID 143544103

IUPACethane;4-methylaniline;propanoic acid
SMILESCC.CC.CCC(=O)O.Cc1ccc(N)cc1
InChIInChI=1S/C7H9N.C3H6O2.2C2H6/c1-6-2-4-7(8)5-3-6;1-2-3(4)5;2*1-2/h2-5H,8H2,1H3;2H2,1H3,(H,4,5);2*1-2H3
InChIKeySZVBRMOAFFVESC-UHFFFAOYSA-N
MW241.37 g/mol
LogP4.11
Rot. Bonds1

About ethane;4-methylaniline;propanoic acid

ethane;4-methylaniline;propanoic acid (PubChem CID 143544103) has the molecular formula C14H27NO2 and a molecular weight of 241.37 g/mol. Its IUPAC name is ethane;4-methylaniline;propanoic acid.

Molecular Properties

Compound Nameethane;4-methylaniline;propanoic acid
PubChem CID143544103
Molecular FormulaC14H27NO2
Molecular Weight241.37 g/mol
Exact Mass241.20
IUPAC Nameethane;4-methylaniline;propanoic acid
SMILESCC.CC.CCC(=O)O.Cc1ccc(N)cc1
InChIInChI=1S/C7H9N.C3H6O2.2C2H6/c1-6-2-4-7(8)5-3-6;1-2-3(4)5;2*1-2/h2-5H,8H2,1H3;2H2,1H3,(H,4,5);2*1-2H3
InChIKeySZVBRMOAFFVESC-UHFFFAOYSA-N
XLogP4.11
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.37
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

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CID 158922912
CID 173375065
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Frequently Asked Questions

What is the IUPAC name of ethane;4-methylaniline;propanoic acid?
The IUPAC name of ethane;4-methylaniline;propanoic acid (CID 143544103) is ethane;4-methylaniline;propanoic acid.
What is the SMILES notation for ethane;4-methylaniline;propanoic acid?
The canonical SMILES for ethane;4-methylaniline;propanoic acid is CC.CC.CCC(=O)O.Cc1ccc(N)cc1.
What is the InChIKey of ethane;4-methylaniline;propanoic acid?
The InChIKey is SZVBRMOAFFVESC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N.C3H6O2.2C2H6/c1-6-2-4-7(8)5-3-6;1-2-3(4)5;2*1-2/h2-5H,8H2,1H3;2H2,1H3,(H,4,5);2*1-2H3.
What are the key properties of ethane;4-methylaniline;propanoic acid?
ethane;4-methylaniline;propanoic acid has a molecular weight of 241.37 g/mol, XLogP of 4.11, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-methylaniline;propanoic acid is sourced from PubChem (CID 143544103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).