aniline;3-methylbutanal

C11H17NO — CID 88664127

IUPACaniline;3-methylbutanal
SMILESCC(C)CC=O.Nc1ccccc1
InChIInChI=1S/C6H7N.C5H10O/c7-6-4-2-1-3-5-6;1-5(2)3-4-6/h1-5H,7H2;4-5H,3H2,1-2H3
InChIKeyWMKOLVOBBDWBTP-UHFFFAOYSA-N
MW179.26 g/mol
LogP2.50
Rot. Bonds2

About aniline;3-methylbutanal

aniline;3-methylbutanal (PubChem CID 88664127) has the molecular formula C11H17NO and a molecular weight of 179.26 g/mol. Its IUPAC name is aniline;3-methylbutanal.

Molecular Properties

Compound Nameaniline;3-methylbutanal
PubChem CID88664127
Molecular FormulaC11H17NO
Molecular Weight179.26 g/mol
Exact Mass179.13
IUPAC Nameaniline;3-methylbutanal
SMILESCC(C)CC=O.Nc1ccccc1
InChIInChI=1S/C6H7N.C5H10O/c7-6-4-2-1-3-5-6;1-5(2)3-4-6/h1-5H,7H2;4-5H,3H2,1-2H3
InChIKeyWMKOLVOBBDWBTP-UHFFFAOYSA-N
XLogP2.50
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.26
LogP ≤ 52.50
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

aniline;ethane;3-phenylbutanal
CID 172564179
aniline;ethane;2-methylpropane
CID 158321840
aniline;propan-2-amine
CID 142091845
3-(4-aminophenyl)butanal
CID 143206837
(3R)-3-phenylbutanal
CID 10877278
(2R,3R)-2-methyl-3-phenylpentanedial
CID 24741048
potassium;hydride;3-methylbutanal
CID 173363476
3-benzyl-5-methylhexanal
CID 91400659
aniline;methanol
CID 140536335
aniline;methylphosphane
CID 142605603
3-methylbutanal;2-nitroethyl benzoate
CID 174592843
3-phenylselanylbutanal
CID 11831146

Frequently Asked Questions

What is the IUPAC name of aniline;3-methylbutanal?
The IUPAC name of aniline;3-methylbutanal (CID 88664127) is aniline;3-methylbutanal.
What is the SMILES notation for aniline;3-methylbutanal?
The canonical SMILES for aniline;3-methylbutanal is CC(C)CC=O.Nc1ccccc1.
What is the InChIKey of aniline;3-methylbutanal?
The InChIKey is WMKOLVOBBDWBTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7N.C5H10O/c7-6-4-2-1-3-5-6;1-5(2)3-4-6/h1-5H,7H2;4-5H,3H2,1-2H3.
What are the key properties of aniline;3-methylbutanal?
aniline;3-methylbutanal has a molecular weight of 179.26 g/mol, XLogP of 2.50, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for aniline;3-methylbutanal is sourced from PubChem (CID 88664127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).