3-[3-chloro-2-methyl-4-(methylamino)phenyl]propanal

C11H14ClNO — CID 89329957

IUPAC3-[3-chloro-2-methyl-4-(methylamino)phenyl]propanal
SMILESCNc1ccc(CCC=O)c(C)c1Cl
InChIInChI=1S/C11H14ClNO/c1-8-9(4-3-7-14)5-6-10(13-2)11(8)12/h5-7,13H,3-4H2,1-2H3
InChIKeyYZEVTNJECJPEQF-UHFFFAOYSA-N
MW211.69 g/mol
LogP2.82
Rot. Bonds4

About 3-[3-chloro-2-methyl-4-(methylamino)phenyl]propanal

3-[3-chloro-2-methyl-4-(methylamino)phenyl]propanal (PubChem CID 89329957) has the molecular formula C11H14ClNO and a molecular weight of 211.69 g/mol. Its IUPAC name is 3-[3-chloro-2-methyl-4-(methylamino)phenyl]propanal.

Molecular Properties

Compound Name3-[3-chloro-2-methyl-4-(methylamino)phenyl]propanal
PubChem CID89329957
Molecular FormulaC11H14ClNO
Molecular Weight211.69 g/mol
Exact Mass211.08
IUPAC Name3-[3-chloro-2-methyl-4-(methylamino)phenyl]propanal
SMILESCNc1ccc(CCC=O)c(C)c1Cl
InChIInChI=1S/C11H14ClNO/c1-8-9(4-3-7-14)5-6-10(13-2)11(8)12/h5-7,13H,3-4H2,1-2H3
InChIKeyYZEVTNJECJPEQF-UHFFFAOYSA-N
XLogP2.82
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.69
LogP ≤ 52.82
H-Bond Donors ≤ 51
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-[3-chloro-2-methyl-4-(methylamino)phenyl]propanal?
The IUPAC name of 3-[3-chloro-2-methyl-4-(methylamino)phenyl]propanal (CID 89329957) is 3-[3-chloro-2-methyl-4-(methylamino)phenyl]propanal.
What is the SMILES notation for 3-[3-chloro-2-methyl-4-(methylamino)phenyl]propanal?
The canonical SMILES for 3-[3-chloro-2-methyl-4-(methylamino)phenyl]propanal is CNc1ccc(CCC=O)c(C)c1Cl.
What is the InChIKey of 3-[3-chloro-2-methyl-4-(methylamino)phenyl]propanal?
The InChIKey is YZEVTNJECJPEQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClNO/c1-8-9(4-3-7-14)5-6-10(13-2)11(8)12/h5-7,13H,3-4H2,1-2H3.
What are the key properties of 3-[3-chloro-2-methyl-4-(methylamino)phenyl]propanal?
3-[3-chloro-2-methyl-4-(methylamino)phenyl]propanal has a molecular weight of 211.69 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-chloro-2-methyl-4-(methylamino)phenyl]propanal is sourced from PubChem (CID 89329957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).