4-[(3-chloro-4-methoxyphenyl)methylamino]-2-methylquinoline-3-carbaldehyde

C19H17ClN2O2 — CID 123765275

IUPAC4-[(3-chloro-4-methoxyphenyl)methylamino]-2-methylquinoline-3-carbaldehyde
SMILESCOc1ccc(CNc2c(C=O)c(C)nc3ccccc23)cc1Cl
InChIInChI=1S/C19H17ClN2O2/c1-12-15(11-23)19(14-5-3-4-6-17(14)22-12)21-10-13-7-8-18(24-2)16(20)9-13/h3-9,11H,10H2,1-2H3,(H,21,22)
InChIKeyPZULNWWTNFTRJQ-UHFFFAOYSA-N
MW340.81 g/mol
LogP4.63
Rot. Bonds5

About 4-[(3-chloro-4-methoxyphenyl)methylamino]-2-methylquinoline-3-carbaldehyde

4-[(3-chloro-4-methoxyphenyl)methylamino]-2-methylquinoline-3-carbaldehyde (PubChem CID 123765275) has the molecular formula C19H17ClN2O2 and a molecular weight of 340.81 g/mol. Its IUPAC name is 4-[(3-chloro-4-methoxyphenyl)methylamino]-2-methylquinoline-3-carbaldehyde.

Molecular Properties

Compound Name4-[(3-chloro-4-methoxyphenyl)methylamino]-2-methylquinoline-3-carbaldehyde
PubChem CID123765275
Molecular FormulaC19H17ClN2O2
Molecular Weight340.81 g/mol
Exact Mass340.10
IUPAC Name4-[(3-chloro-4-methoxyphenyl)methylamino]-2-methylquinoline-3-carbaldehyde
SMILESCOc1ccc(CNc2c(C=O)c(C)nc3ccccc23)cc1Cl
InChIInChI=1S/C19H17ClN2O2/c1-12-15(11-23)19(14-5-3-4-6-17(14)22-12)21-10-13-7-8-18(24-2)16(20)9-13/h3-9,11H,10H2,1-2H3,(H,21,22)
InChIKeyPZULNWWTNFTRJQ-UHFFFAOYSA-N
XLogP4.63
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.81
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(tert-butylamino)methyl]-4-[(3-chloro-4-methoxyphenyl)methylamino]quinoline-3-carbaldehyde
CID 123587047
N-[(3-chloro-4-methoxyphenyl)methyl]-6-methylpyridin-2-amine
CID 133378421
2,6-dibromo-N-[(3-chloro-4-methoxyphenyl)methyl]-4-methylaniline
CID 65022685
6-bromo-2-chloro-4-[(3-chloro-4-methoxyphenyl)methylamino]quinoline-3-carboxylic acid
CID 18518416
[2-[[(3-chloro-4-methoxyphenyl)methylamino]methyl]phenyl]methanol
CID 111466497
3-[(3-chloro-4-methoxyphenyl)methylamino]-3-oxopropanoic acid
CID 115163377
2-(3-chloro-4-methoxyphenyl)-N-[(2-methoxyphenyl)methyl]acetamide
CID 110767041
5-chloro-N-[(3-chloro-4-methoxyphenyl)methyl]-2-methoxyaniline
CID 65022123
4-chloro-N-[(3-chloro-4-methoxyphenyl)methyl]-3-methoxyaniline
CID 107265945
N-[(3-chloro-4-methoxyphenyl)methyl]-2,5-dimethylpyrrol-1-amine
CID 79100066
4-[(3-chloro-4-methoxyphenyl)methylamino]quinoline-2,5-dicarboxylic acid
CID 139931059
N-[(3-chloro-4-methoxyphenyl)methyl]-4-methoxy-3-methylaniline
CID 65021575

Frequently Asked Questions

What is the IUPAC name of 4-[(3-chloro-4-methoxyphenyl)methylamino]-2-methylquinoline-3-carbaldehyde?
The IUPAC name of 4-[(3-chloro-4-methoxyphenyl)methylamino]-2-methylquinoline-3-carbaldehyde (CID 123765275) is 4-[(3-chloro-4-methoxyphenyl)methylamino]-2-methylquinoline-3-carbaldehyde.
What is the SMILES notation for 4-[(3-chloro-4-methoxyphenyl)methylamino]-2-methylquinoline-3-carbaldehyde?
The canonical SMILES for 4-[(3-chloro-4-methoxyphenyl)methylamino]-2-methylquinoline-3-carbaldehyde is COc1ccc(CNc2c(C=O)c(C)nc3ccccc23)cc1Cl.
What is the InChIKey of 4-[(3-chloro-4-methoxyphenyl)methylamino]-2-methylquinoline-3-carbaldehyde?
The InChIKey is PZULNWWTNFTRJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN2O2/c1-12-15(11-23)19(14-5-3-4-6-17(14)22-12)21-10-13-7-8-18(24-2)16(20)9-13/h3-9,11H,10H2,1-2H3,(H,21,22).
What are the key properties of 4-[(3-chloro-4-methoxyphenyl)methylamino]-2-methylquinoline-3-carbaldehyde?
4-[(3-chloro-4-methoxyphenyl)methylamino]-2-methylquinoline-3-carbaldehyde has a molecular weight of 340.81 g/mol, XLogP of 4.63, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chloro-4-methoxyphenyl)methylamino]-2-methylquinoline-3-carbaldehyde is sourced from PubChem (CID 123765275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).