aniline;ethane;3-phenylbutanal

C18H25NO — CID 172564179

IUPACaniline;ethane;3-phenylbutanal
SMILESCC.CC(CC=O)c1ccccc1.Nc1ccccc1
InChIInChI=1S/C10H12O.C6H7N.C2H6/c1-9(7-8-11)10-5-3-2-4-6-10;7-6-4-2-1-3-5-6;1-2/h2-6,8-9H,7H2,1H3;1-5H,7H2;1-2H3
InChIKeyGASWSZFTLNLCIA-UHFFFAOYSA-N
MW271.40 g/mol
LogP4.67
Rot. Bonds3

About aniline;ethane;3-phenylbutanal

aniline;ethane;3-phenylbutanal (PubChem CID 172564179) has the molecular formula C18H25NO and a molecular weight of 271.40 g/mol. Its IUPAC name is aniline;ethane;3-phenylbutanal.

Molecular Properties

Compound Nameaniline;ethane;3-phenylbutanal
PubChem CID172564179
Molecular FormulaC18H25NO
Molecular Weight271.40 g/mol
Exact Mass271.19
IUPAC Nameaniline;ethane;3-phenylbutanal
SMILESCC.CC(CC=O)c1ccccc1.Nc1ccccc1
InChIInChI=1S/C10H12O.C6H7N.C2H6/c1-9(7-8-11)10-5-3-2-4-6-10;7-6-4-2-1-3-5-6;1-2/h2-6,8-9H,7H2,1H3;1-5H,7H2;1-2H3
InChIKeyGASWSZFTLNLCIA-UHFFFAOYSA-N
XLogP4.67
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.40
LogP ≤ 54.67
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

(3R)-3-phenylbutanal
CID 10877278
3-(4-aminophenyl)butanal
CID 143206837
aniline;3-methylbutanal
CID 88664127
(2R,3R)-2-methyl-3-phenylpentanedial
CID 24741048
aniline;ethane;2-methylpropane
CID 158321840
3-(4-iodophenyl)butanal
CID 101197273
(3R)-3-amino-3-phenylpropanal
CID 142843115
3,4-diphenylpentanal
CID 102432987
3-pyridin-3-ylbutanal
CID 12727117
3-(4-oxobutan-2-yl)benzaldehyde
CID 174605673
3-[2-(difluoromethyl)phenyl]butanal
CID 117287781
3-(3-amino-4-bromophenyl)butanal
CID 117107539

Frequently Asked Questions

What is the IUPAC name of aniline;ethane;3-phenylbutanal?
The IUPAC name of aniline;ethane;3-phenylbutanal (CID 172564179) is aniline;ethane;3-phenylbutanal.
What is the SMILES notation for aniline;ethane;3-phenylbutanal?
The canonical SMILES for aniline;ethane;3-phenylbutanal is CC.CC(CC=O)c1ccccc1.Nc1ccccc1.
What is the InChIKey of aniline;ethane;3-phenylbutanal?
The InChIKey is GASWSZFTLNLCIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O.C6H7N.C2H6/c1-9(7-8-11)10-5-3-2-4-6-10;7-6-4-2-1-3-5-6;1-2/h2-6,8-9H,7H2,1H3;1-5H,7H2;1-2H3.
What are the key properties of aniline;ethane;3-phenylbutanal?
aniline;ethane;3-phenylbutanal has a molecular weight of 271.40 g/mol, XLogP of 4.67, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for aniline;ethane;3-phenylbutanal is sourced from PubChem (CID 172564179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).