3-methyl-2-pyrrolidin-3-ylbenzaldehyde

C12H15NO — CID 87618277

IUPAC3-methyl-2-pyrrolidin-3-ylbenzaldehyde
SMILESCc1cccc(C=O)c1C1CCNC1
InChIInChI=1S/C12H15NO/c1-9-3-2-4-11(8-14)12(9)10-5-6-13-7-10/h2-4,8,10,13H,5-7H2,1H3
InChIKeyGLGNJPCDYYSJMQ-UHFFFAOYSA-N
MW189.26 g/mol
LogP1.88
Rot. Bonds2

About 3-methyl-2-pyrrolidin-3-ylbenzaldehyde

3-methyl-2-pyrrolidin-3-ylbenzaldehyde (PubChem CID 87618277) has the molecular formula C12H15NO and a molecular weight of 189.26 g/mol. Its IUPAC name is 3-methyl-2-pyrrolidin-3-ylbenzaldehyde.

Molecular Properties

Compound Name3-methyl-2-pyrrolidin-3-ylbenzaldehyde
PubChem CID87618277
Molecular FormulaC12H15NO
Molecular Weight189.26 g/mol
Exact Mass189.12
IUPAC Name3-methyl-2-pyrrolidin-3-ylbenzaldehyde
SMILESCc1cccc(C=O)c1C1CCNC1
InChIInChI=1S/C12H15NO/c1-9-3-2-4-11(8-14)12(9)10-5-6-13-7-10/h2-4,8,10,13H,5-7H2,1H3
InChIKeyGLGNJPCDYYSJMQ-UHFFFAOYSA-N
XLogP1.88
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.26
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-methyl-2-pyrrolidin-3-ylbenzaldehyde 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

(3S)-3-(2,6-dimethylphenyl)pyrrolidine
CID 93478436
3-methyl-2-[(3R)-pyrrolidin-3-yl]phenol
CID 131080650
3-(2-bromo-6-methylphenyl)pyrrolidine
CID 117103930
3-(2-chloro-6-methylphenyl)pyrrolidine
CID 117103928
3-(2,6-dimethylphenyl)piperidine;ethane
CID 143178371
3-(2-fluoro-3,6-dimethylphenyl)pyrrolidine
CID 84772859
5-fluoro-2-pyrrolidin-3-ylbenzaldehyde
CID 117283556
4-pyrrolidin-3-ylbenzaldehyde
CID 84766958
2,3,5-trimethyl-6-pyrrolidin-3-ylphenol
CID 117116664
3-(4-methylnaphthalen-1-yl)pyrrolidine
CID 70971659
3-(5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine
CID 84684759
2-cyclopropyl-3-hydroxybenzaldehyde
CID 88956363

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-pyrrolidin-3-ylbenzaldehyde?
The IUPAC name of 3-methyl-2-pyrrolidin-3-ylbenzaldehyde (CID 87618277) is 3-methyl-2-pyrrolidin-3-ylbenzaldehyde.
What is the SMILES notation for 3-methyl-2-pyrrolidin-3-ylbenzaldehyde?
The canonical SMILES for 3-methyl-2-pyrrolidin-3-ylbenzaldehyde is Cc1cccc(C=O)c1C1CCNC1.
What is the InChIKey of 3-methyl-2-pyrrolidin-3-ylbenzaldehyde?
The InChIKey is GLGNJPCDYYSJMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO/c1-9-3-2-4-11(8-14)12(9)10-5-6-13-7-10/h2-4,8,10,13H,5-7H2,1H3.
What are the key properties of 3-methyl-2-pyrrolidin-3-ylbenzaldehyde?
3-methyl-2-pyrrolidin-3-ylbenzaldehyde has a molecular weight of 189.26 g/mol, XLogP of 1.88, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-pyrrolidin-3-ylbenzaldehyde is sourced from PubChem (CID 87618277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).