2-(3-methylphenyl)-2-(1-methylpyrrolidin-3-yl)acetaldehyde

C14H19NO — CID 105471543

IUPAC2-(3-methylphenyl)-2-(1-methylpyrrolidin-3-yl)acetaldehyde
SMILESCc1cccc(C(C=O)C2CCN(C)C2)c1
InChIInChI=1S/C14H19NO/c1-11-4-3-5-12(8-11)14(10-16)13-6-7-15(2)9-13/h3-5,8,10,13-14H,6-7,9H2,1-2H3
InChIKeyJPVFLNIAJUQJIE-UHFFFAOYSA-N
MW217.31 g/mol
LogP2.23
Rot. Bonds3

About 2-(3-methylphenyl)-2-(1-methylpyrrolidin-3-yl)acetaldehyde

2-(3-methylphenyl)-2-(1-methylpyrrolidin-3-yl)acetaldehyde (PubChem CID 105471543) has the molecular formula C14H19NO and a molecular weight of 217.31 g/mol. Its IUPAC name is 2-(3-methylphenyl)-2-(1-methylpyrrolidin-3-yl)acetaldehyde.

Molecular Properties

Compound Name2-(3-methylphenyl)-2-(1-methylpyrrolidin-3-yl)acetaldehyde
PubChem CID105471543
Molecular FormulaC14H19NO
Molecular Weight217.31 g/mol
Exact Mass217.15
IUPAC Name2-(3-methylphenyl)-2-(1-methylpyrrolidin-3-yl)acetaldehyde
SMILESCc1cccc(C(C=O)C2CCN(C)C2)c1
InChIInChI=1S/C14H19NO/c1-11-4-3-5-12(8-11)14(10-16)13-6-7-15(2)9-13/h3-5,8,10,13-14H,6-7,9H2,1-2H3
InChIKeyJPVFLNIAJUQJIE-UHFFFAOYSA-N
XLogP2.23
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.31
LogP ≤ 52.23
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

2-(3-chlorophenyl)-2-(1-methylpyrrolidin-3-yl)acetaldehyde
CID 105499902
2-(1-methylpiperidin-4-yl)-2-phenylacetaldehyde
CID 105471541
N-[(1S)-1-(3-methylphenyl)ethyl]-1-(1-methylpiperidin-3-yl)ethanamine
CID 81360507
(2R)-2-(3-methylphenyl)propanal
CID 15372593
(2S)-2-(3-methylphenyl)propanal
CID 124547254
N-methyl-3-[methylamino-(1-methylpyrrolidin-3-yl)methyl]aniline
CID 116951993
1-methyl-N-[(R)-(3-methylphenyl)-phenylmethyl]piperidine-4-carboxamide
CID 99970769
1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-2-(3-methylphenyl)propan-1-one
CID 111439401
N-[(1R)-1-(3-methylphenyl)ethyl]-1-azabicyclo[3.2.1]octan-4-amine
CID 105364745
1-[1-(3-methylphenyl)ethyl]pyrrolidine-3-carboxylic acid
CID 65066608
[1-[1-(3-methylphenyl)ethyl]pyrrolidin-3-yl]methanamine;hydrochloride
CID 119918135
N-methyl-1-[1-(3-methylphenyl)ethyl]pyrrolidin-3-amine
CID 81493085

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylphenyl)-2-(1-methylpyrrolidin-3-yl)acetaldehyde?
The IUPAC name of 2-(3-methylphenyl)-2-(1-methylpyrrolidin-3-yl)acetaldehyde (CID 105471543) is 2-(3-methylphenyl)-2-(1-methylpyrrolidin-3-yl)acetaldehyde.
What is the SMILES notation for 2-(3-methylphenyl)-2-(1-methylpyrrolidin-3-yl)acetaldehyde?
The canonical SMILES for 2-(3-methylphenyl)-2-(1-methylpyrrolidin-3-yl)acetaldehyde is Cc1cccc(C(C=O)C2CCN(C)C2)c1.
What is the InChIKey of 2-(3-methylphenyl)-2-(1-methylpyrrolidin-3-yl)acetaldehyde?
The InChIKey is JPVFLNIAJUQJIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO/c1-11-4-3-5-12(8-11)14(10-16)13-6-7-15(2)9-13/h3-5,8,10,13-14H,6-7,9H2,1-2H3.
What are the key properties of 2-(3-methylphenyl)-2-(1-methylpyrrolidin-3-yl)acetaldehyde?
2-(3-methylphenyl)-2-(1-methylpyrrolidin-3-yl)acetaldehyde has a molecular weight of 217.31 g/mol, XLogP of 2.23, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylphenyl)-2-(1-methylpyrrolidin-3-yl)acetaldehyde is sourced from PubChem (CID 105471543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).