4-chloro-2-[3-(dimethylamino)propyl-ethylamino]benzaldehyde

C14H21ClN2O — CID 102994578

IUPAC4-chloro-2-[3-(dimethylamino)propyl-ethylamino]benzaldehyde
SMILESCCN(CCCN(C)C)c1cc(Cl)ccc1C=O
InChIInChI=1S/C14H21ClN2O/c1-4-17(9-5-8-16(2)3)14-10-13(15)7-6-12(14)11-18/h6-7,10-11H,4-5,8-9H2,1-3H3
InChIKeyBWYPOZCYZQTKOW-UHFFFAOYSA-N
MW268.79 g/mol
LogP2.93
Rot. Bonds7

About 4-chloro-2-[3-(dimethylamino)propyl-ethylamino]benzaldehyde

4-chloro-2-[3-(dimethylamino)propyl-ethylamino]benzaldehyde (PubChem CID 102994578) has the molecular formula C14H21ClN2O and a molecular weight of 268.79 g/mol. Its IUPAC name is 4-chloro-2-[3-(dimethylamino)propyl-ethylamino]benzaldehyde.

Molecular Properties

Compound Name4-chloro-2-[3-(dimethylamino)propyl-ethylamino]benzaldehyde
PubChem CID102994578
Molecular FormulaC14H21ClN2O
Molecular Weight268.79 g/mol
Exact Mass268.13
IUPAC Name4-chloro-2-[3-(dimethylamino)propyl-ethylamino]benzaldehyde
SMILESCCN(CCCN(C)C)c1cc(Cl)ccc1C=O
InChIInChI=1S/C14H21ClN2O/c1-4-17(9-5-8-16(2)3)14-10-13(15)7-6-12(14)11-18/h6-7,10-11H,4-5,8-9H2,1-3H3
InChIKeyBWYPOZCYZQTKOW-UHFFFAOYSA-N
XLogP2.93
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.79
LogP ≤ 52.93
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

4-chloro-2-N-[3-(dimethylamino)propyl]-2-N-ethylbenzene-1,2-diamine
CID 102991096
4-chloro-2-[ethyl(2-ethylbutyl)amino]benzaldehyde
CID 114844073
N'-[2-(2-aminoethyl)-5-chlorophenyl]-N'-ethyl-N,N-dimethylpropane-1,3-diamine
CID 102998248
N'-[4-chloro-2-(propylaminomethyl)phenyl]-N'-ethyl-N,N-dimethylpropane-1,3-diamine
CID 102995199
4-chloro-2-[methyl(pentan-3-yl)amino]benzaldehyde
CID 114843974
4-chloro-2-[propyl(2,2,2-trifluoroethyl)amino]benzaldehyde
CID 114844194
4-chloro-2-[2-methoxyethyl(methyl)amino]benzaldehyde
CID 114844058
2-[tert-butyl(methyl)amino]-4-chlorobenzaldehyde
CID 130756589
4-chloro-2-[methyl(2-methylpropyl)amino]benzaldehyde
CID 114843930
5-chloro-2-[methyl(pentyl)amino]benzaldehyde
CID 114843937
4-bromo-2-[3-(dimethylamino)propyl-methylamino]benzaldehyde
CID 63695237
2-[3-(dimethylamino)propyl-ethylamino]-5-formylbenzonitrile
CID 114063316

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[3-(dimethylamino)propyl-ethylamino]benzaldehyde?
The IUPAC name of 4-chloro-2-[3-(dimethylamino)propyl-ethylamino]benzaldehyde (CID 102994578) is 4-chloro-2-[3-(dimethylamino)propyl-ethylamino]benzaldehyde.
What is the SMILES notation for 4-chloro-2-[3-(dimethylamino)propyl-ethylamino]benzaldehyde?
The canonical SMILES for 4-chloro-2-[3-(dimethylamino)propyl-ethylamino]benzaldehyde is CCN(CCCN(C)C)c1cc(Cl)ccc1C=O.
What is the InChIKey of 4-chloro-2-[3-(dimethylamino)propyl-ethylamino]benzaldehyde?
The InChIKey is BWYPOZCYZQTKOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN2O/c1-4-17(9-5-8-16(2)3)14-10-13(15)7-6-12(14)11-18/h6-7,10-11H,4-5,8-9H2,1-3H3.
What are the key properties of 4-chloro-2-[3-(dimethylamino)propyl-ethylamino]benzaldehyde?
4-chloro-2-[3-(dimethylamino)propyl-ethylamino]benzaldehyde has a molecular weight of 268.79 g/mol, XLogP of 2.93, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[3-(dimethylamino)propyl-ethylamino]benzaldehyde is sourced from PubChem (CID 102994578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).