4-(N,4-dimethylanilino)butanal

C12H17NO — CID 145026678

IUPAC4-(N,4-dimethylanilino)butanal
SMILESCc1ccc(N(C)CCCC=O)cc1
InChIInChI=1S/C12H17NO/c1-11-5-7-12(8-6-11)13(2)9-3-4-10-14/h5-8,10H,3-4,9H2,1-2H3
InChIKeyCEFAYWSUYMZQIP-UHFFFAOYSA-N
MW191.27 g/mol
LogP2.41
Rot. Bonds5

About 4-(N,4-dimethylanilino)butanal

4-(N,4-dimethylanilino)butanal (PubChem CID 145026678) has the molecular formula C12H17NO and a molecular weight of 191.27 g/mol. Its IUPAC name is 4-(N,4-dimethylanilino)butanal.

Molecular Properties

Compound Name4-(N,4-dimethylanilino)butanal
PubChem CID145026678
Molecular FormulaC12H17NO
Molecular Weight191.27 g/mol
Exact Mass191.13
IUPAC Name4-(N,4-dimethylanilino)butanal
SMILESCc1ccc(N(C)CCCC=O)cc1
InChIInChI=1S/C12H17NO/c1-11-5-7-12(8-6-11)13(2)9-3-4-10-14/h5-8,10H,3-4,9H2,1-2H3
InChIKeyCEFAYWSUYMZQIP-UHFFFAOYSA-N
XLogP2.41
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.27
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-butyl-N,4-dimethylaniline;ethane
CID 176937760
5-(N,4-dimethylanilino)pentan-1-ol
CID 62226910
N-butyl-N-methyl-4-[2-(4-methylphenyl)ethenyl]aniline
CID 67935384
N,4-dimethyl-N-propylaniline
CID 14671247
(E)-2-chloro-5-(N,4-dimethylanilino)pent-2-enal;ethane
CID 144664576
4-(4-methylphenyl)butanal
CID 12719282
2-[N-methyl-4-(4-methylphenyl)anilino]ethanol
CID 134375637
ethene;hexanal;1,4-xylene
CID 145294494
1-N,4-N-dibutyl-1-N,4-N-dimethylbenzene-1,4-diamine
CID 18699513
N-ethyl-N,4-dimethylaniline
CID 3036494
4-[methyl(pentyl)amino]benzaldehyde
CID 43295080
N-cyclopropyl-N'-methyl-N'-(4-methylphenyl)butane-1,4-diamine
CID 62429801

Frequently Asked Questions

What is the IUPAC name of 4-(N,4-dimethylanilino)butanal?
The IUPAC name of 4-(N,4-dimethylanilino)butanal (CID 145026678) is 4-(N,4-dimethylanilino)butanal.
What is the SMILES notation for 4-(N,4-dimethylanilino)butanal?
The canonical SMILES for 4-(N,4-dimethylanilino)butanal is Cc1ccc(N(C)CCCC=O)cc1.
What is the InChIKey of 4-(N,4-dimethylanilino)butanal?
The InChIKey is CEFAYWSUYMZQIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO/c1-11-5-7-12(8-6-11)13(2)9-3-4-10-14/h5-8,10H,3-4,9H2,1-2H3.
What are the key properties of 4-(N,4-dimethylanilino)butanal?
4-(N,4-dimethylanilino)butanal has a molecular weight of 191.27 g/mol, XLogP of 2.41, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(N,4-dimethylanilino)butanal is sourced from PubChem (CID 145026678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).