3-methyl-4-pyrrolidin-1-ylbenzaldehyde

C12H15NO — CID 3144104

IUPAC3-methyl-4-pyrrolidin-1-ylbenzaldehyde
SMILESCc1cc(C=O)ccc1N1CCCC1
InChIInChI=1S/C12H15NO/c1-10-8-11(9-14)4-5-12(10)13-6-2-3-7-13/h4-5,8-9H,2-3,6-7H2,1H3
InChIKeyOOQCMWBRBGSKQX-UHFFFAOYSA-N
MW189.26 g/mol
LogP2.41
Rot. Bonds2

About 3-methyl-4-pyrrolidin-1-ylbenzaldehyde

3-methyl-4-pyrrolidin-1-ylbenzaldehyde (PubChem CID 3144104) has the molecular formula C12H15NO and a molecular weight of 189.26 g/mol. Its IUPAC name is 3-methyl-4-pyrrolidin-1-ylbenzaldehyde.

Molecular Properties

Compound Name3-methyl-4-pyrrolidin-1-ylbenzaldehyde
PubChem CID3144104
Molecular FormulaC12H15NO
Molecular Weight189.26 g/mol
Exact Mass189.12
IUPAC Name3-methyl-4-pyrrolidin-1-ylbenzaldehyde
SMILESCc1cc(C=O)ccc1N1CCCC1
InChIInChI=1S/C12H15NO/c1-10-8-11(9-14)4-5-12(10)13-6-2-3-7-13/h4-5,8-9H,2-3,6-7H2,1H3
InChIKeyOOQCMWBRBGSKQX-UHFFFAOYSA-N
XLogP2.41
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.26
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-pyrrolidin-1-ylbenzaldehyde?
The IUPAC name of 3-methyl-4-pyrrolidin-1-ylbenzaldehyde (CID 3144104) is 3-methyl-4-pyrrolidin-1-ylbenzaldehyde.
What is the SMILES notation for 3-methyl-4-pyrrolidin-1-ylbenzaldehyde?
The canonical SMILES for 3-methyl-4-pyrrolidin-1-ylbenzaldehyde is Cc1cc(C=O)ccc1N1CCCC1.
What is the InChIKey of 3-methyl-4-pyrrolidin-1-ylbenzaldehyde?
The InChIKey is OOQCMWBRBGSKQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO/c1-10-8-11(9-14)4-5-12(10)13-6-2-3-7-13/h4-5,8-9H,2-3,6-7H2,1H3.
What are the key properties of 3-methyl-4-pyrrolidin-1-ylbenzaldehyde?
3-methyl-4-pyrrolidin-1-ylbenzaldehyde has a molecular weight of 189.26 g/mol, XLogP of 2.41, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-pyrrolidin-1-ylbenzaldehyde is sourced from PubChem (CID 3144104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).