3-[2-(dimethylamino)-5-methoxyphenyl]butanal

C13H19NO2 — CID 117316725

IUPAC3-[2-(dimethylamino)-5-methoxyphenyl]butanal
SMILESCOc1ccc(N(C)C)c(C(C)CC=O)c1
InChIInChI=1S/C13H19NO2/c1-10(7-8-15)12-9-11(16-4)5-6-13(12)14(2)3/h5-6,8-10H,7H2,1-4H3
InChIKeyCFOWOOGRKHOYPW-UHFFFAOYSA-N
MW221.30 g/mol
LogP2.45
Rot. Bonds5

About 3-[2-(dimethylamino)-5-methoxyphenyl]butanal

3-[2-(dimethylamino)-5-methoxyphenyl]butanal (PubChem CID 117316725) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is 3-[2-(dimethylamino)-5-methoxyphenyl]butanal.

Molecular Properties

Compound Name3-[2-(dimethylamino)-5-methoxyphenyl]butanal
PubChem CID117316725
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Name3-[2-(dimethylamino)-5-methoxyphenyl]butanal
SMILESCOc1ccc(N(C)C)c(C(C)CC=O)c1
InChIInChI=1S/C13H19NO2/c1-10(7-8-15)12-9-11(16-4)5-6-13(12)14(2)3/h5-6,8-10H,7H2,1-4H3
InChIKeyCFOWOOGRKHOYPW-UHFFFAOYSA-N
XLogP2.45
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 3-[2-(dimethylamino)-5-methoxyphenyl]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

Benzenaminium, 4-(((dimethylamino)carbonyl)oxy)-N,N,N-trimethyl-2-(1-methylethyl)-, iodide (1:1)
CID 45961
1H-1-Benzazepin-2-one, 2,3,4,5-tetrahydro-1-(2-(diisopropylamino)ethyl)-7-methoxy-
CID 41245
Ammonium, (4-hydroxy-o-cumenyl)trimethyl-, chloride, dimethylcarbamate
CID 46027
5-Methoxy-1,3-dimethyl-2-indolinone
CID 9942363
(2S,3S)-2-(2-fluorophenyl)-1-(4-methoxyphenyl)-3,4-dihydro-2H-pyridine-3-carbaldehyde
CID 102409546
(2S,3S)-2-(3-fluorophenyl)-1-(4-methoxyphenyl)-3,4-dihydro-2H-pyridine-3-carbaldehyde
CID 135065074
(S)-2-(5-methoxy-1,3-dimethyl-2-oxoindolin-3-yl)acetaldehyde
CID 11128206
2-(5-Methoxy-1,3-dimethyl-2-oxoindol-3-yl)acetaldehyde
CID 44719082
2-(Dimethylamino)-5-methoxybenzaldehyde
CID 85729248
1-(Isopropyl)-N-(4-methoxy-2-methylphenyl)cycloheptanecarboxamide
CID 91884
3-[5-Methoxy-1-[[2-(trifluoromethoxy)phenyl]methyl]-2,3-dihydroindol-3-yl]propanal
CID 89073087
3-[5-Methoxy-1-[[3-(trifluoromethoxy)phenyl]methyl]-2,3-dihydroindol-3-yl]propanal
CID 89159790

Frequently Asked Questions

What is the IUPAC name of 3-[2-(dimethylamino)-5-methoxyphenyl]butanal?
The IUPAC name of 3-[2-(dimethylamino)-5-methoxyphenyl]butanal (CID 117316725) is 3-[2-(dimethylamino)-5-methoxyphenyl]butanal.
What is the SMILES notation for 3-[2-(dimethylamino)-5-methoxyphenyl]butanal?
The canonical SMILES for 3-[2-(dimethylamino)-5-methoxyphenyl]butanal is COc1ccc(N(C)C)c(C(C)CC=O)c1.
What is the InChIKey of 3-[2-(dimethylamino)-5-methoxyphenyl]butanal?
The InChIKey is CFOWOOGRKHOYPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2/c1-10(7-8-15)12-9-11(16-4)5-6-13(12)14(2)3/h5-6,8-10H,7H2,1-4H3.
What are the key properties of 3-[2-(dimethylamino)-5-methoxyphenyl]butanal?
3-[2-(dimethylamino)-5-methoxyphenyl]butanal has a molecular weight of 221.30 g/mol, XLogP of 2.45, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(dimethylamino)-5-methoxyphenyl]butanal is sourced from PubChem (CID 117316725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).