2-[tert-butyl(methyl)amino]-4-chlorobenzaldehyde

C12H16ClNO — CID 130756589

IUPAC2-[tert-butyl(methyl)amino]-4-chlorobenzaldehyde
SMILESCN(c1cc(Cl)ccc1C=O)C(C)(C)C
InChIInChI=1S/C12H16ClNO/c1-12(2,3)14(4)11-7-10(13)6-5-9(11)8-15/h5-8H,1-4H3
InChIKeyGRXXMZOXGBXIOL-UHFFFAOYSA-N
MW225.72 g/mol
LogP3.39
Rot. Bonds2

About 2-[tert-butyl(methyl)amino]-4-chlorobenzaldehyde

2-[tert-butyl(methyl)amino]-4-chlorobenzaldehyde (PubChem CID 130756589) has the molecular formula C12H16ClNO and a molecular weight of 225.72 g/mol. Its IUPAC name is 2-[tert-butyl(methyl)amino]-4-chlorobenzaldehyde.

Molecular Properties

Compound Name2-[tert-butyl(methyl)amino]-4-chlorobenzaldehyde
PubChem CID130756589
Molecular FormulaC12H16ClNO
Molecular Weight225.72 g/mol
Exact Mass225.09
IUPAC Name2-[tert-butyl(methyl)amino]-4-chlorobenzaldehyde
SMILESCN(c1cc(Cl)ccc1C=O)C(C)(C)C
InChIInChI=1S/C12H16ClNO/c1-12(2,3)14(4)11-7-10(13)6-5-9(11)8-15/h5-8H,1-4H3
InChIKeyGRXXMZOXGBXIOL-UHFFFAOYSA-N
XLogP3.39
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.72
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[tert-butyl(methyl)amino]-4-chlorobenzaldehyde 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(pentan-3-yl)amino]benzaldehyde
CID 114843974
4-chloro-2-[methyl(2-methylpropyl)amino]benzaldehyde
CID 114843930
4-chloro-2-[2-methoxyethyl(methyl)amino]benzaldehyde
CID 114844058
2-(5-chloro-2-formyl-N-methylanilino)-N-methylacetamide
CID 114843948
4-chloro-2-[3-(dimethylamino)propyl-ethylamino]benzaldehyde
CID 102994578
4-chloro-2-[propyl(2,2,2-trifluoroethyl)amino]benzaldehyde
CID 114844194
4-chloro-2-[methyl(thiophen-3-ylmethyl)amino]benzaldehyde
CID 114843956
4-chloro-2-[methyl(2-pyridin-4-ylethyl)amino]benzaldehyde
CID 114844001
4-chloro-2-[ethyl(2-ethylbutyl)amino]benzaldehyde
CID 114844073
4-chloro-2-[(2-hydroxy-3-methoxypropyl)-methylamino]benzaldehyde
CID 114844149
4-chloro-2-[methyl(oxan-4-ylmethyl)amino]benzaldehyde
CID 114844340
4-chloro-2-[2-methoxyethyl(propan-2-yl)amino]benzaldehyde
CID 114844506

Frequently Asked Questions

What is the IUPAC name of 2-[tert-butyl(methyl)amino]-4-chlorobenzaldehyde?
The IUPAC name of 2-[tert-butyl(methyl)amino]-4-chlorobenzaldehyde (CID 130756589) is 2-[tert-butyl(methyl)amino]-4-chlorobenzaldehyde.
What is the SMILES notation for 2-[tert-butyl(methyl)amino]-4-chlorobenzaldehyde?
The canonical SMILES for 2-[tert-butyl(methyl)amino]-4-chlorobenzaldehyde is CN(c1cc(Cl)ccc1C=O)C(C)(C)C.
What is the InChIKey of 2-[tert-butyl(methyl)amino]-4-chlorobenzaldehyde?
The InChIKey is GRXXMZOXGBXIOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO/c1-12(2,3)14(4)11-7-10(13)6-5-9(11)8-15/h5-8H,1-4H3.
What are the key properties of 2-[tert-butyl(methyl)amino]-4-chlorobenzaldehyde?
2-[tert-butyl(methyl)amino]-4-chlorobenzaldehyde has a molecular weight of 225.72 g/mol, XLogP of 3.39, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[tert-butyl(methyl)amino]-4-chlorobenzaldehyde is sourced from PubChem (CID 130756589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).