4-chloro-2-[methyl(pentan-3-yl)amino]benzaldehyde

C13H18ClNO — CID 114843974

IUPAC4-chloro-2-[methyl(pentan-3-yl)amino]benzaldehyde
SMILESCCC(CC)N(C)c1cc(Cl)ccc1C=O
InChIInChI=1S/C13H18ClNO/c1-4-12(5-2)15(3)13-8-11(14)7-6-10(13)9-16/h6-9,12H,4-5H2,1-3H3
InChIKeyYZUDZSHYQYKPQN-UHFFFAOYSA-N
MW239.75 g/mol
LogP3.78
Rot. Bonds5

About 4-chloro-2-[methyl(pentan-3-yl)amino]benzaldehyde

4-chloro-2-[methyl(pentan-3-yl)amino]benzaldehyde (PubChem CID 114843974) has the molecular formula C13H18ClNO and a molecular weight of 239.75 g/mol. Its IUPAC name is 4-chloro-2-[methyl(pentan-3-yl)amino]benzaldehyde.

Molecular Properties

Compound Name4-chloro-2-[methyl(pentan-3-yl)amino]benzaldehyde
PubChem CID114843974
Molecular FormulaC13H18ClNO
Molecular Weight239.75 g/mol
Exact Mass239.11
IUPAC Name4-chloro-2-[methyl(pentan-3-yl)amino]benzaldehyde
SMILESCCC(CC)N(C)c1cc(Cl)ccc1C=O
InChIInChI=1S/C13H18ClNO/c1-4-12(5-2)15(3)13-8-11(14)7-6-10(13)9-16/h6-9,12H,4-5H2,1-3H3
InChIKeyYZUDZSHYQYKPQN-UHFFFAOYSA-N
XLogP3.78
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.75
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-chloro-2-[methyl(pentan-3-yl)amino]benzaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-chloro-2-[methyl(2-methylpropyl)amino]benzaldehyde
CID 114843930
4-chloro-2-[ethyl(2-ethylbutyl)amino]benzaldehyde
CID 114844073
4-chloro-2-[3-(dimethylamino)propyl-ethylamino]benzaldehyde
CID 102994578
2-[tert-butyl(methyl)amino]-4-chlorobenzaldehyde
CID 130756589
5-chloro-2-[(2-methoxyethylamino)methyl]-N-methyl-N-pentan-3-ylaniline
CID 114848415
4-chloro-2-[2-methoxyethyl(methyl)amino]benzaldehyde
CID 114844058
4-chloro-2-[methyl(thiophen-3-ylmethyl)amino]benzaldehyde
CID 114843956
4-chloro-2-[(2-hydroxy-3-methoxypropyl)-methylamino]benzaldehyde
CID 114844149
2-(5-chloro-2-formyl-N-methylanilino)-N-methylacetamide
CID 114843948
2-(bromomethyl)-5-chloro-N-methyl-N-(1-methylsulfanylbutan-2-yl)aniline
CID 107085009
3-chloro-4-[methyl(1-methylsulfanylbutan-2-yl)amino]benzaldehyde
CID 112661331
4-chloro-2-[propyl(2,2,2-trifluoroethyl)amino]benzaldehyde
CID 114844194

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[methyl(pentan-3-yl)amino]benzaldehyde?
The IUPAC name of 4-chloro-2-[methyl(pentan-3-yl)amino]benzaldehyde (CID 114843974) is 4-chloro-2-[methyl(pentan-3-yl)amino]benzaldehyde.
What is the SMILES notation for 4-chloro-2-[methyl(pentan-3-yl)amino]benzaldehyde?
The canonical SMILES for 4-chloro-2-[methyl(pentan-3-yl)amino]benzaldehyde is CCC(CC)N(C)c1cc(Cl)ccc1C=O.
What is the InChIKey of 4-chloro-2-[methyl(pentan-3-yl)amino]benzaldehyde?
The InChIKey is YZUDZSHYQYKPQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO/c1-4-12(5-2)15(3)13-8-11(14)7-6-10(13)9-16/h6-9,12H,4-5H2,1-3H3.
What are the key properties of 4-chloro-2-[methyl(pentan-3-yl)amino]benzaldehyde?
4-chloro-2-[methyl(pentan-3-yl)amino]benzaldehyde has a molecular weight of 239.75 g/mol, XLogP of 3.78, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[methyl(pentan-3-yl)amino]benzaldehyde is sourced from PubChem (CID 114843974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).