2,3-dimethyl-4-pyrrolidin-1-ylbenzaldehyde

C13H17NO — CID 6500386

IUPAC2,3-dimethyl-4-pyrrolidin-1-ylbenzaldehyde
SMILESCc1c(C=O)ccc(N2CCCC2)c1C
InChIInChI=1S/C13H17NO/c1-10-11(2)13(6-5-12(10)9-15)14-7-3-4-8-14/h5-6,9H,3-4,7-8H2,1-2H3
InChIKeyRVRPZWHGMAXUAB-UHFFFAOYSA-N
MW203.28 g/mol
LogP2.72
Rot. Bonds2

About 2,3-dimethyl-4-pyrrolidin-1-ylbenzaldehyde

2,3-dimethyl-4-pyrrolidin-1-ylbenzaldehyde (PubChem CID 6500386) has the molecular formula C13H17NO and a molecular weight of 203.28 g/mol. Its IUPAC name is 2,3-dimethyl-4-pyrrolidin-1-ylbenzaldehyde.

Molecular Properties

Compound Name2,3-dimethyl-4-pyrrolidin-1-ylbenzaldehyde
PubChem CID6500386
Molecular FormulaC13H17NO
Molecular Weight203.28 g/mol
Exact Mass203.13
IUPAC Name2,3-dimethyl-4-pyrrolidin-1-ylbenzaldehyde
SMILESCc1c(C=O)ccc(N2CCCC2)c1C
InChIInChI=1S/C13H17NO/c1-10-11(2)13(6-5-12(10)9-15)14-7-3-4-8-14/h5-6,9H,3-4,7-8H2,1-2H3
InChIKeyRVRPZWHGMAXUAB-UHFFFAOYSA-N
XLogP2.72
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.28
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(Dimethylamino)Benzaldehyde
CID 7479
4-(Diethylamino)benzaldehyde
CID 67114
1-benzyl-2,3-dihydro-1H-indole-5-carbaldehyde
CID 927567
4-(1-Pyrrolidinyl)benzaldehyde
CID 104037
1-Methyl-1,2,3,4-tetrahydroquinoline-6-carbaldehyde
CID 2793014
4-N,N-Bis(2-chloroethyl)amino-2-tolualdehyde
CID 141295
4-(Bis(2-((methylsulfonyl)oxy)ethyl)amino)-2-methylbenzaldehyde
CID 322931
4-(Azepan-1-yl)benzaldehyde
CID 2507867
4-(Dipropylamino)benzaldehyde
CID 69171
4-(1,3-dihydro-2H-isoindol-2-yl)-2-methylbenzaldehyde
CID 807474
4-[Ethyl(phenylmethyl)amino]benzaldehyde
CID 282269
3-(Ethyl(4-formyl-3-methylphenyl)amino)propiononitrile
CID 67078

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-4-pyrrolidin-1-ylbenzaldehyde?
The IUPAC name of 2,3-dimethyl-4-pyrrolidin-1-ylbenzaldehyde (CID 6500386) is 2,3-dimethyl-4-pyrrolidin-1-ylbenzaldehyde.
What is the SMILES notation for 2,3-dimethyl-4-pyrrolidin-1-ylbenzaldehyde?
The canonical SMILES for 2,3-dimethyl-4-pyrrolidin-1-ylbenzaldehyde is Cc1c(C=O)ccc(N2CCCC2)c1C.
What is the InChIKey of 2,3-dimethyl-4-pyrrolidin-1-ylbenzaldehyde?
The InChIKey is RVRPZWHGMAXUAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO/c1-10-11(2)13(6-5-12(10)9-15)14-7-3-4-8-14/h5-6,9H,3-4,7-8H2,1-2H3.
What are the key properties of 2,3-dimethyl-4-pyrrolidin-1-ylbenzaldehyde?
2,3-dimethyl-4-pyrrolidin-1-ylbenzaldehyde has a molecular weight of 203.28 g/mol, XLogP of 2.72, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-4-pyrrolidin-1-ylbenzaldehyde is sourced from PubChem (CID 6500386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).