5-chloro-2-[(4-methoxyphenyl)methyl-methylamino]benzaldehyde

C16H16ClNO2 — CID 114844036

IUPAC5-chloro-2-[(4-methoxyphenyl)methyl-methylamino]benzaldehyde
SMILESCOc1ccc(CN(C)c2ccc(Cl)cc2C=O)cc1
InChIInChI=1S/C16H16ClNO2/c1-18(10-12-3-6-15(20-2)7-4-12)16-8-5-14(17)9-13(16)11-19/h3-9,11H,10H2,1-2H3
InChIKeyJPQWOBAUTBEQRK-UHFFFAOYSA-N
MW289.76 g/mol
LogP3.80
Rot. Bonds5

About 5-chloro-2-[(4-methoxyphenyl)methyl-methylamino]benzaldehyde

5-chloro-2-[(4-methoxyphenyl)methyl-methylamino]benzaldehyde (PubChem CID 114844036) has the molecular formula C16H16ClNO2 and a molecular weight of 289.76 g/mol. Its IUPAC name is 5-chloro-2-[(4-methoxyphenyl)methyl-methylamino]benzaldehyde.

Molecular Properties

Compound Name5-chloro-2-[(4-methoxyphenyl)methyl-methylamino]benzaldehyde
PubChem CID114844036
Molecular FormulaC16H16ClNO2
Molecular Weight289.76 g/mol
Exact Mass289.09
IUPAC Name5-chloro-2-[(4-methoxyphenyl)methyl-methylamino]benzaldehyde
SMILESCOc1ccc(CN(C)c2ccc(Cl)cc2C=O)cc1
InChIInChI=1S/C16H16ClNO2/c1-18(10-12-3-6-15(20-2)7-4-12)16-8-5-14(17)9-13(16)11-19/h3-9,11H,10H2,1-2H3
InChIKeyJPQWOBAUTBEQRK-UHFFFAOYSA-N
XLogP3.80
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.76
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-2-[(4-methoxyphenyl)methyl-methylamino]benzonitrile
CID 62493898
2-[(4-chlorophenyl)methyl-methylamino]benzaldehyde
CID 61415174
4-chloro-2-[(4-methoxyphenyl)methyl-methylamino]benzenecarbothioamide
CID 63092139
2,4-dichlorobenzaldehyde;2-(4-methoxyphenyl)ethanamine
CID 23291615
5-chloro-2-(4-methoxyphenyl)benzaldehyde
CID 66159684
2-[(4-bromothiophen-2-yl)methyl-methylamino]-5-chlorobenzaldehyde
CID 114844120
5-chloro-2-[methyl(pentyl)amino]benzaldehyde
CID 114843937
1-(4-chlorophenyl)-2-[(4-methoxyphenyl)methyl-methylamino]ethanone
CID 60650580
2-chloro-4-N-[(4-methoxyphenyl)methyl]-4-N,5-dimethylbenzene-1,4-diamine
CID 115554670
4-bromo-N-[(4-methoxyphenyl)methyl]-N,2-dimethylaniline
CID 22042659
4-chloro-6-[(4-methoxyphenyl)methyl-methylamino]pyrimidine-5-carbaldehyde
CID 66334683
tert-butyl 2-[2-[5-chloro-2-formyl-N-[(4-methoxyphenyl)methyl]anilino]ethyl-methylsulfonylamino]acetate
CID 134496446

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[(4-methoxyphenyl)methyl-methylamino]benzaldehyde?
The IUPAC name of 5-chloro-2-[(4-methoxyphenyl)methyl-methylamino]benzaldehyde (CID 114844036) is 5-chloro-2-[(4-methoxyphenyl)methyl-methylamino]benzaldehyde.
What is the SMILES notation for 5-chloro-2-[(4-methoxyphenyl)methyl-methylamino]benzaldehyde?
The canonical SMILES for 5-chloro-2-[(4-methoxyphenyl)methyl-methylamino]benzaldehyde is COc1ccc(CN(C)c2ccc(Cl)cc2C=O)cc1.
What is the InChIKey of 5-chloro-2-[(4-methoxyphenyl)methyl-methylamino]benzaldehyde?
The InChIKey is JPQWOBAUTBEQRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClNO2/c1-18(10-12-3-6-15(20-2)7-4-12)16-8-5-14(17)9-13(16)11-19/h3-9,11H,10H2,1-2H3.
What are the key properties of 5-chloro-2-[(4-methoxyphenyl)methyl-methylamino]benzaldehyde?
5-chloro-2-[(4-methoxyphenyl)methyl-methylamino]benzaldehyde has a molecular weight of 289.76 g/mol, XLogP of 3.80, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[(4-methoxyphenyl)methyl-methylamino]benzaldehyde is sourced from PubChem (CID 114844036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).