3-[4-(diethylamino)phenyl]butanal

C14H21NO — CID 117313265

IUPAC3-[4-(diethylamino)phenyl]butanal
SMILESCCN(CC)c1ccc(C(C)CC=O)cc1
InChIInChI=1S/C14H21NO/c1-4-15(5-2)14-8-6-13(7-9-14)12(3)10-11-16/h6-9,11-12H,4-5,10H2,1-3H3
InChIKeyDNBMYYZXARYAFR-UHFFFAOYSA-N
MW219.33 g/mol
LogP3.23
Rot. Bonds6

About 3-[4-(diethylamino)phenyl]butanal

3-[4-(diethylamino)phenyl]butanal (PubChem CID 117313265) has the molecular formula C14H21NO and a molecular weight of 219.33 g/mol. Its IUPAC name is 3-[4-(diethylamino)phenyl]butanal.

Molecular Properties

Compound Name3-[4-(diethylamino)phenyl]butanal
PubChem CID117313265
Molecular FormulaC14H21NO
Molecular Weight219.33 g/mol
Exact Mass219.16
IUPAC Name3-[4-(diethylamino)phenyl]butanal
SMILESCCN(CC)c1ccc(C(C)CC=O)cc1
InChIInChI=1S/C14H21NO/c1-4-15(5-2)14-8-6-13(7-9-14)12(3)10-11-16/h6-9,11-12H,4-5,10H2,1-3H3
InChIKeyDNBMYYZXARYAFR-UHFFFAOYSA-N
XLogP3.23
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.33
LogP ≤ 53.23
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'}

Analyze 3-[4-(diethylamino)phenyl]butanal with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[4-(diethylamino)phenyl]butanoic acid
CID 20697009
3-(4-iodophenyl)butanal
CID 101197273
(3R)-3-phenylbutanal
CID 10877278
4-(difluoromethyl)-N,N-diethylaniline
CID 154791327
1-N,1-N,4-N,4-N-tetraethylbenzene-1,4-diamine
CID 14438301
1-N,1-N,4-N,4-N-tetraethylbenzene-1,4-diamine;hydrochloride
CID 70262837
N,N-diethyl-4-(4-prop-1-enoxybutan-2-yl)aniline
CID 66685738
4-[(1R)-1-amino-2-fluoroethyl]-N,N-diethylaniline
CID 171227521
N,N-diethyl-4-(1-phenylethyl)aniline
CID 68828092
(4E)-4-[4-(diethylamino)phenyl]-3-methyl-4-(methylhydrazinylidene)butanal
CID 126595892
4-[1-[4-(diethylamino)phenyl]-2,2-dimethylpropyl]-N,N-diethylaniline
CID 91741933
3-[4-(2-methylprop-2-enyl)phenyl]butanal
CID 121334170

Frequently Asked Questions

What is the IUPAC name of 3-[4-(diethylamino)phenyl]butanal?
The IUPAC name of 3-[4-(diethylamino)phenyl]butanal (CID 117313265) is 3-[4-(diethylamino)phenyl]butanal.
What is the SMILES notation for 3-[4-(diethylamino)phenyl]butanal?
The canonical SMILES for 3-[4-(diethylamino)phenyl]butanal is CCN(CC)c1ccc(C(C)CC=O)cc1.
What is the InChIKey of 3-[4-(diethylamino)phenyl]butanal?
The InChIKey is DNBMYYZXARYAFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO/c1-4-15(5-2)14-8-6-13(7-9-14)12(3)10-11-16/h6-9,11-12H,4-5,10H2,1-3H3.
What are the key properties of 3-[4-(diethylamino)phenyl]butanal?
3-[4-(diethylamino)phenyl]butanal has a molecular weight of 219.33 g/mol, XLogP of 3.23, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(diethylamino)phenyl]butanal is sourced from PubChem (CID 117313265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).