3-chloro-4-[(4,4-dimethylcyclohexyl)-methylamino]benzaldehyde

C16H22ClNO — CID 81145715

IUPAC3-chloro-4-[(4,4-dimethylcyclohexyl)-methylamino]benzaldehyde
SMILESCN(c1ccc(C=O)cc1Cl)C1CCC(C)(C)CC1
InChIInChI=1S/C16H22ClNO/c1-16(2)8-6-13(7-9-16)18(3)15-5-4-12(11-19)10-14(15)17/h4-5,10-11,13H,6-9H2,1-3H3
InChIKeyNEGYBKCYFVSEAF-UHFFFAOYSA-N
MW279.81 g/mol
LogP4.56
Rot. Bonds3

About 3-chloro-4-[(4,4-dimethylcyclohexyl)-methylamino]benzaldehyde

3-chloro-4-[(4,4-dimethylcyclohexyl)-methylamino]benzaldehyde (PubChem CID 81145715) has the molecular formula C16H22ClNO and a molecular weight of 279.81 g/mol. Its IUPAC name is 3-chloro-4-[(4,4-dimethylcyclohexyl)-methylamino]benzaldehyde.

Molecular Properties

Compound Name3-chloro-4-[(4,4-dimethylcyclohexyl)-methylamino]benzaldehyde
PubChem CID81145715
Molecular FormulaC16H22ClNO
Molecular Weight279.81 g/mol
Exact Mass279.14
IUPAC Name3-chloro-4-[(4,4-dimethylcyclohexyl)-methylamino]benzaldehyde
SMILESCN(c1ccc(C=O)cc1Cl)C1CCC(C)(C)CC1
InChIInChI=1S/C16H22ClNO/c1-16(2)8-6-13(7-9-16)18(3)15-5-4-12(11-19)10-14(15)17/h4-5,10-11,13H,6-9H2,1-3H3
InChIKeyNEGYBKCYFVSEAF-UHFFFAOYSA-N
XLogP4.56
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.81
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-4-[(2-hydroxycyclohexyl)-methylamino]benzaldehyde
CID 102632644
2-chloro-4-[(4,4-dimethylcyclohexyl)-methylamino]benzaldehyde
CID 114064134
3-chloro-4-[cyclopropyl(2-methylpropyl)amino]benzaldehyde
CID 81145699
3-chloro-4-(N,4-dimethylanilino)benzaldehyde
CID 81146280
3-chloro-4-[1-(2-chlorophenyl)ethyl-methylamino]benzaldehyde
CID 81145708
3-chloro-4-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]benzaldehyde
CID 81145950
3-chloro-4-[cyclopentyl(2-hydroxyethyl)amino]benzaldehyde
CID 81145443
3-chloro-4-[cyclopropylmethyl(propyl)amino]benzaldehyde
CID 81144951
5-chloro-2-(chloromethyl)-N-(4,4-dimethylcyclohexyl)-N-methylaniline
CID 114846780
4-[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]-3-chlorobenzaldehyde
CID 81145193
4-(2-chloro-4-formyl-N-methylanilino)benzonitrile
CID 81145323
3-chloro-4-[2-methylpropyl(propan-2-yl)amino]benzaldehyde
CID 81145822

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(4,4-dimethylcyclohexyl)-methylamino]benzaldehyde?
The IUPAC name of 3-chloro-4-[(4,4-dimethylcyclohexyl)-methylamino]benzaldehyde (CID 81145715) is 3-chloro-4-[(4,4-dimethylcyclohexyl)-methylamino]benzaldehyde.
What is the SMILES notation for 3-chloro-4-[(4,4-dimethylcyclohexyl)-methylamino]benzaldehyde?
The canonical SMILES for 3-chloro-4-[(4,4-dimethylcyclohexyl)-methylamino]benzaldehyde is CN(c1ccc(C=O)cc1Cl)C1CCC(C)(C)CC1.
What is the InChIKey of 3-chloro-4-[(4,4-dimethylcyclohexyl)-methylamino]benzaldehyde?
The InChIKey is NEGYBKCYFVSEAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO/c1-16(2)8-6-13(7-9-16)18(3)15-5-4-12(11-19)10-14(15)17/h4-5,10-11,13H,6-9H2,1-3H3.
What are the key properties of 3-chloro-4-[(4,4-dimethylcyclohexyl)-methylamino]benzaldehyde?
3-chloro-4-[(4,4-dimethylcyclohexyl)-methylamino]benzaldehyde has a molecular weight of 279.81 g/mol, XLogP of 4.56, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(4,4-dimethylcyclohexyl)-methylamino]benzaldehyde is sourced from PubChem (CID 81145715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).