4-(1,3-dihydroisoindol-2-yl)butanal

C12H15NO — CID 115017901

IUPAC4-(1,3-dihydroisoindol-2-yl)butanal
SMILESO=CCCCN1Cc2ccccc2C1
InChIInChI=1S/C12H15NO/c14-8-4-3-7-13-9-11-5-1-2-6-12(11)10-13/h1-2,5-6,8H,3-4,7,9-10H2
InChIKeyBSMRABBLBCHGBC-UHFFFAOYSA-N
MW189.26 g/mol
LogP1.98
Rot. Bonds4

About 4-(1,3-dihydroisoindol-2-yl)butanal

4-(1,3-dihydroisoindol-2-yl)butanal (PubChem CID 115017901) has the molecular formula C12H15NO and a molecular weight of 189.26 g/mol. Its IUPAC name is 4-(1,3-dihydroisoindol-2-yl)butanal.

Molecular Properties

Compound Name4-(1,3-dihydroisoindol-2-yl)butanal
PubChem CID115017901
Molecular FormulaC12H15NO
Molecular Weight189.26 g/mol
Exact Mass189.12
IUPAC Name4-(1,3-dihydroisoindol-2-yl)butanal
SMILESO=CCCCN1Cc2ccccc2C1
InChIInChI=1S/C12H15NO/c14-8-4-3-7-13-9-11-5-1-2-6-12(11)10-13/h1-2,5-6,8H,3-4,7,9-10H2
InChIKeyBSMRABBLBCHGBC-UHFFFAOYSA-N
XLogP1.98
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.26
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-(1,3-dihydroisoindol-2-yl)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

4-(1,3-dihydroisoindol-2-yl)butan-1-amine
CID 62205174
5-(1,3-dihydroisoindol-2-yl)pentanoic acid
CID 2063858
7-(1,3-dihydroisoindol-2-yl)heptan-1-ol
CID 165175514
4-(3,5-dibenzyl-4-oxo-1,3,5-triazinan-1-yl)butanal
CID 10360602
2-[4-(1,3-dihydroisoindol-2-yl)butyl]isoindole-1,3-dione
CID 127052466
4-(1,3-dihydroisoindol-2-yl)butanenitrile
CID 62205378
2-[4-(1,3-dihydroisoindol-2-yl)butanoylamino]acetic acid
CID 121497297
pentanedial phenoxide
CID 19777602
N-[3-(1,3-dihydroisoindol-2-yl)propyl]aniline
CID 62570411
2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3,4-dihydro-1H-isoquinoline;dihydrobromide
CID 131883166
4-(1,3-dioxoisoindol-2-yl)butanal;ethane
CID 145335589
CID 119077437
CID 119077437

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dihydroisoindol-2-yl)butanal?
The IUPAC name of 4-(1,3-dihydroisoindol-2-yl)butanal (CID 115017901) is 4-(1,3-dihydroisoindol-2-yl)butanal.
What is the SMILES notation for 4-(1,3-dihydroisoindol-2-yl)butanal?
The canonical SMILES for 4-(1,3-dihydroisoindol-2-yl)butanal is O=CCCCN1Cc2ccccc2C1.
What is the InChIKey of 4-(1,3-dihydroisoindol-2-yl)butanal?
The InChIKey is BSMRABBLBCHGBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO/c14-8-4-3-7-13-9-11-5-1-2-6-12(11)10-13/h1-2,5-6,8H,3-4,7,9-10H2.
What are the key properties of 4-(1,3-dihydroisoindol-2-yl)butanal?
4-(1,3-dihydroisoindol-2-yl)butanal has a molecular weight of 189.26 g/mol, XLogP of 1.98, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dihydroisoindol-2-yl)butanal is sourced from PubChem (CID 115017901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).