cyclohexane;3-methylaniline;2-methylbutanal;propane

C21H39NO — CID 142171547

IUPACcyclohexane;3-methylaniline;2-methylbutanal;propane
SMILESC1CCCCC1.CCC.CCC(C)C=O.Cc1cccc(N)c1
InChIInChI=1S/C7H9N.C6H12.C5H10O.C3H8/c1-6-3-2-4-7(8)5-6;1-2-4-6-5-3-1;1-3-5(2)4-6;1-3-2/h2-5H,8H2,1H3;1-6H2;4-5H,3H2,1-2H3;3H2,1-2H3
InChIKeyIJBDUVWLQBFCOV-UHFFFAOYSA-N
MW321.55 g/mol
LogP6.57
Rot. Bonds2

About cyclohexane;3-methylaniline;2-methylbutanal;propane

cyclohexane;3-methylaniline;2-methylbutanal;propane (PubChem CID 142171547) has the molecular formula C21H39NO and a molecular weight of 321.55 g/mol. Its IUPAC name is cyclohexane;3-methylaniline;2-methylbutanal;propane.

Molecular Properties

Compound Namecyclohexane;3-methylaniline;2-methylbutanal;propane
PubChem CID142171547
Molecular FormulaC21H39NO
Molecular Weight321.55 g/mol
Exact Mass321.30
IUPAC Namecyclohexane;3-methylaniline;2-methylbutanal;propane
SMILESC1CCCCC1.CCC.CCC(C)C=O.Cc1cccc(N)c1
InChIInChI=1S/C7H9N.C6H12.C5H10O.C3H8/c1-6-3-2-4-7(8)5-6;1-2-4-6-5-3-1;1-3-5(2)4-6;1-3-2/h2-5H,8H2,1H3;1-6H2;4-5H,3H2,1-2H3;3H2,1-2H3
InChIKeyIJBDUVWLQBFCOV-UHFFFAOYSA-N
XLogP6.57
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.55
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-methylaniline
CID 7934
3-methylaniline chloride
CID 23334103
but-1-yne;3-methylaniline
CID 158449016
acetic acid;ethane;3-methylaniline
CID 142238928
ethanol;formaldehyde;3-methylaniline;molecular hydrogen
CID 144555408
ethane;ethene;3-methylaniline
CID 145478894
aniline;3-methylaniline
CID 70490422
3-methylaniline;sulfurous acid
CID 70507221
ethane;propane;1,3-xylene
CID 144528046
bis(3-methylaniline);sulfuric acid;dihydrate
CID 172789732
copper;bis(3-methylaniline);oxalate
CID 3044027
3-methylaniline;N-methyl-N-phenylformamide
CID 174963220

Frequently Asked Questions

What is the IUPAC name of cyclohexane;3-methylaniline;2-methylbutanal;propane?
The IUPAC name of cyclohexane;3-methylaniline;2-methylbutanal;propane (CID 142171547) is cyclohexane;3-methylaniline;2-methylbutanal;propane.
What is the SMILES notation for cyclohexane;3-methylaniline;2-methylbutanal;propane?
The canonical SMILES for cyclohexane;3-methylaniline;2-methylbutanal;propane is C1CCCCC1.CCC.CCC(C)C=O.Cc1cccc(N)c1.
What is the InChIKey of cyclohexane;3-methylaniline;2-methylbutanal;propane?
The InChIKey is IJBDUVWLQBFCOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N.C6H12.C5H10O.C3H8/c1-6-3-2-4-7(8)5-6;1-2-4-6-5-3-1;1-3-5(2)4-6;1-3-2/h2-5H,8H2,1H3;1-6H2;4-5H,3H2,1-2H3;3H2,1-2H3.
What are the key properties of cyclohexane;3-methylaniline;2-methylbutanal;propane?
cyclohexane;3-methylaniline;2-methylbutanal;propane has a molecular weight of 321.55 g/mol, XLogP of 6.57, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexane;3-methylaniline;2-methylbutanal;propane is sourced from PubChem (CID 142171547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).