acetic acid;ethane;3-methylaniline

C11H19NO2 — CID 142238928

IUPACacetic acid;ethane;3-methylaniline
SMILESCC.CC(=O)O.Cc1cccc(N)c1
InChIInChI=1S/C7H9N.C2H4O2.C2H6/c1-6-3-2-4-7(8)5-6;1-2(3)4;1-2/h2-5H,8H2,1H3;1H3,(H,3,4);1-2H3
InChIKeyQFUOCWJHHPOKRC-UHFFFAOYSA-N
MW197.28 g/mol
LogP2.69
Rot. Bonds

About acetic acid;ethane;3-methylaniline

acetic acid;ethane;3-methylaniline (PubChem CID 142238928) has the molecular formula C11H19NO2 and a molecular weight of 197.28 g/mol. Its IUPAC name is acetic acid;ethane;3-methylaniline.

Molecular Properties

Compound Nameacetic acid;ethane;3-methylaniline
PubChem CID142238928
Molecular FormulaC11H19NO2
Molecular Weight197.28 g/mol
Exact Mass197.14
IUPAC Nameacetic acid;ethane;3-methylaniline
SMILESCC.CC(=O)O.Cc1cccc(N)c1
InChIInChI=1S/C7H9N.C2H4O2.C2H6/c1-6-3-2-4-7(8)5-6;1-2(3)4;1-2/h2-5H,8H2,1H3;1H3,(H,3,4);1-2H3
InChIKeyQFUOCWJHHPOKRC-UHFFFAOYSA-N
XLogP2.69
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.28
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

acetic acid;azane;1,3-xylene
CID 21426934
3-methylaniline
CID 7934
ethane;ethene;3-methylaniline
CID 145478894
aniline;3-methylaniline
CID 70490422
3-methylaniline chloride
CID 23334103
copper;bis(3-methylaniline);oxalate
CID 3044027
3-methylaniline;sulfurous acid
CID 70507221
bis(3-methylaniline);sulfuric acid;dihydrate
CID 172789732
tert-butyl(hydroxy)carbamic acid;3-methylaniline
CID 87265135
ethanol;formaldehyde;3-methylaniline;molecular hydrogen
CID 144555408
acetic acid;benzene;ethane;toluene
CID 90764441
ethane;methanol;1,3-xylene
CID 156743127

Frequently Asked Questions

What is the IUPAC name of acetic acid;ethane;3-methylaniline?
The IUPAC name of acetic acid;ethane;3-methylaniline (CID 142238928) is acetic acid;ethane;3-methylaniline.
What is the SMILES notation for acetic acid;ethane;3-methylaniline?
The canonical SMILES for acetic acid;ethane;3-methylaniline is CC.CC(=O)O.Cc1cccc(N)c1.
What is the InChIKey of acetic acid;ethane;3-methylaniline?
The InChIKey is QFUOCWJHHPOKRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N.C2H4O2.C2H6/c1-6-3-2-4-7(8)5-6;1-2(3)4;1-2/h2-5H,8H2,1H3;1H3,(H,3,4);1-2H3.
What are the key properties of acetic acid;ethane;3-methylaniline?
acetic acid;ethane;3-methylaniline has a molecular weight of 197.28 g/mol, XLogP of 2.69, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;ethane;3-methylaniline is sourced from PubChem (CID 142238928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).