3-chloro-4-[1-(5-chloro-2-ethylphenyl)ethylamino]benzaldehyde;2-[4-(methylaminomethyl)cyclohexyl]ethanol

C27H38Cl2N2O2 — CID 142549848

IUPAC3-chloro-4-[1-(5-chloro-2-ethylphenyl)ethylamino]benzaldehyde;2-[4-(methylaminomethyl)cyclohexyl]ethanol
SMILESCCc1ccc(Cl)cc1C(C)Nc1ccc(C=O)cc1Cl.CNCC1CCC(CCO)CC1
InChIInChI=1S/C17H17Cl2NO.C10H21NO/c1-3-13-5-6-14(18)9-15(13)11(2)20-17-7-4-12(10-21)8-16(17)19;1-11-8-10-4-2-9(3-5-10)6-7-12/h4-11,20H,3H2,1-2H3;9-12H,2-8H2,1H3
InChIKeyLVVAGXYFXIGMGG-UHFFFAOYSA-N
MW493.52 g/mol
LogP6.94
Rot. Bonds9

About 3-chloro-4-[1-(5-chloro-2-ethylphenyl)ethylamino]benzaldehyde;2-[4-(methylaminomethyl)cyclohexyl]ethanol

3-chloro-4-[1-(5-chloro-2-ethylphenyl)ethylamino]benzaldehyde;2-[4-(methylaminomethyl)cyclohexyl]ethanol (PubChem CID 142549848) has the molecular formula C27H38Cl2N2O2 and a molecular weight of 493.52 g/mol. Its IUPAC name is 3-chloro-4-[1-(5-chloro-2-ethylphenyl)ethylamino]benzaldehyde;2-[4-(methylaminomethyl)cyclohexyl]ethanol.

Molecular Properties

Compound Name3-chloro-4-[1-(5-chloro-2-ethylphenyl)ethylamino]benzaldehyde;2-[4-(methylaminomethyl)cyclohexyl]ethanol
PubChem CID142549848
Molecular FormulaC27H38Cl2N2O2
Molecular Weight493.52 g/mol
Exact Mass492.23
IUPAC Name3-chloro-4-[1-(5-chloro-2-ethylphenyl)ethylamino]benzaldehyde;2-[4-(methylaminomethyl)cyclohexyl]ethanol
SMILESCCc1ccc(Cl)cc1C(C)Nc1ccc(C=O)cc1Cl.CNCC1CCC(CCO)CC1
InChIInChI=1S/C17H17Cl2NO.C10H21NO/c1-3-13-5-6-14(18)9-15(13)11(2)20-17-7-4-12(10-21)8-16(17)19;1-11-8-10-4-2-9(3-5-10)6-7-12/h4-11,20H,3H2,1-2H3;9-12H,2-8H2,1H3
InChIKeyLVVAGXYFXIGMGG-UHFFFAOYSA-N
XLogP6.94
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.52
LogP ≤ 56.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[1-(5-chloro-2-ethylphenyl)ethylamino]benzaldehyde;2-[4-(methylaminomethyl)cyclohexyl]ethanol?
The IUPAC name of 3-chloro-4-[1-(5-chloro-2-ethylphenyl)ethylamino]benzaldehyde;2-[4-(methylaminomethyl)cyclohexyl]ethanol (CID 142549848) is 3-chloro-4-[1-(5-chloro-2-ethylphenyl)ethylamino]benzaldehyde;2-[4-(methylaminomethyl)cyclohexyl]ethanol.
What is the SMILES notation for 3-chloro-4-[1-(5-chloro-2-ethylphenyl)ethylamino]benzaldehyde;2-[4-(methylaminomethyl)cyclohexyl]ethanol?
The canonical SMILES for 3-chloro-4-[1-(5-chloro-2-ethylphenyl)ethylamino]benzaldehyde;2-[4-(methylaminomethyl)cyclohexyl]ethanol is CCc1ccc(Cl)cc1C(C)Nc1ccc(C=O)cc1Cl.CNCC1CCC(CCO)CC1.
What is the InChIKey of 3-chloro-4-[1-(5-chloro-2-ethylphenyl)ethylamino]benzaldehyde;2-[4-(methylaminomethyl)cyclohexyl]ethanol?
The InChIKey is LVVAGXYFXIGMGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Cl2NO.C10H21NO/c1-3-13-5-6-14(18)9-15(13)11(2)20-17-7-4-12(10-21)8-16(17)19;1-11-8-10-4-2-9(3-5-10)6-7-12/h4-11,20H,3H2,1-2H3;9-12H,2-8H2,1H3.
What are the key properties of 3-chloro-4-[1-(5-chloro-2-ethylphenyl)ethylamino]benzaldehyde;2-[4-(methylaminomethyl)cyclohexyl]ethanol?
3-chloro-4-[1-(5-chloro-2-ethylphenyl)ethylamino]benzaldehyde;2-[4-(methylaminomethyl)cyclohexyl]ethanol has a molecular weight of 493.52 g/mol, XLogP of 6.94, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[1-(5-chloro-2-ethylphenyl)ethylamino]benzaldehyde;2-[4-(methylaminomethyl)cyclohexyl]ethanol is sourced from PubChem (CID 142549848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).