3-chloro-4-[(5-chloro-2-methoxyphenyl)methylamino]benzaldehyde;ethanol;methanamine;4-methylcyclohexane-1-carboxylic acid

C26H38Cl2N2O5 — CID 142549752

IUPAC3-chloro-4-[(5-chloro-2-methoxyphenyl)methylamino]benzaldehyde;ethanol;methanamine;4-methylcyclohexane-1-carboxylic acid
SMILESCC1CCC(C(=O)O)CC1.CCO.CN.COc1ccc(Cl)cc1CNc1ccc(C=O)cc1Cl
InChIInChI=1S/C15H13Cl2NO2.C8H14O2.C2H6O.CH5N/c1-20-15-5-3-12(16)7-11(15)8-18-14-4-2-10(9-19)6-13(14)17;1-6-2-4-7(5-3-6)8(9)10;1-2-3;1-2/h2-7,9,18H,8H2,1H3;6-7H,2-5H2,1H3,(H,9,10);3H,2H2,1H3;2H2,1H3
InChIKeyKELNLISCPMWMPB-UHFFFAOYSA-N
MW529.51 g/mol
LogP5.90
Rot. Bonds6

About 3-chloro-4-[(5-chloro-2-methoxyphenyl)methylamino]benzaldehyde;ethanol;methanamine;4-methylcyclohexane-1-carboxylic acid

3-chloro-4-[(5-chloro-2-methoxyphenyl)methylamino]benzaldehyde;ethanol;methanamine;4-methylcyclohexane-1-carboxylic acid (PubChem CID 142549752) has the molecular formula C26H38Cl2N2O5 and a molecular weight of 529.51 g/mol. Its IUPAC name is 3-chloro-4-[(5-chloro-2-methoxyphenyl)methylamino]benzaldehyde;ethanol;methanamine;4-methylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-chloro-4-[(5-chloro-2-methoxyphenyl)methylamino]benzaldehyde;ethanol;methanamine;4-methylcyclohexane-1-carboxylic acid
PubChem CID142549752
Molecular FormulaC26H38Cl2N2O5
Molecular Weight529.51 g/mol
Exact Mass528.22
IUPAC Name3-chloro-4-[(5-chloro-2-methoxyphenyl)methylamino]benzaldehyde;ethanol;methanamine;4-methylcyclohexane-1-carboxylic acid
SMILESCC1CCC(C(=O)O)CC1.CCO.CN.COc1ccc(Cl)cc1CNc1ccc(C=O)cc1Cl
InChIInChI=1S/C15H13Cl2NO2.C8H14O2.C2H6O.CH5N/c1-20-15-5-3-12(16)7-11(15)8-18-14-4-2-10(9-19)6-13(14)17;1-6-2-4-7(5-3-6)8(9)10;1-2-3;1-2/h2-7,9,18H,8H2,1H3;6-7H,2-5H2,1H3,(H,9,10);3H,2H2,1H3;2H2,1H3
InChIKeyKELNLISCPMWMPB-UHFFFAOYSA-N
XLogP5.90
TPSA121.88 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.51
LogP ≤ 55.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-[(5-chloro-2-methoxyphenyl)methyl]-4-fluoroaniline
CID 43410815
3-[(5-chloro-2-methoxyphenyl)methylamino]cyclobutane-1-carboxylic acid
CID 166249845
2-chloro-N-[(5-chloro-2-methoxyphenyl)methyl]-4-iodoaniline
CID 63445893
4-bromo-2-chloro-N-[(5-chloro-2-methoxyphenyl)methyl]aniline
CID 43410874
[1-[(5-chloro-2-methoxyphenyl)methylamino]-4-methylcyclohexyl]methanol
CID 62552157
N-[[5-chloro-2-(4-methylcyclohexyl)oxyphenyl]methyl]ethanamine
CID 64748066
1-[1-(aminomethyl)-4-methylcyclohexyl]-2-(5-chloro-2-methoxyphenyl)ethanone
CID 116603995
trans-(1S,2S)-2-[(5-chloro-2-methoxyphenyl)methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 125131515
N-[2-(aminomethyl)cyclopentyl]-2-(5-chloro-2-methoxyphenyl)acetamide
CID 119600550
2-(5-chloro-2-methoxyphenyl)-1-(4-methylpiperidin-1-yl)ethanone
CID 110767238
3-(5-chloro-2-methoxyphenyl)-2-cyclopropyl-2-methylpropanoic acid
CID 83148269
2-amino-3-[(5-chloro-2-methoxyphenyl)methylamino]propanoic acid
CID 115240654

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(5-chloro-2-methoxyphenyl)methylamino]benzaldehyde;ethanol;methanamine;4-methylcyclohexane-1-carboxylic acid?
The IUPAC name of 3-chloro-4-[(5-chloro-2-methoxyphenyl)methylamino]benzaldehyde;ethanol;methanamine;4-methylcyclohexane-1-carboxylic acid (CID 142549752) is 3-chloro-4-[(5-chloro-2-methoxyphenyl)methylamino]benzaldehyde;ethanol;methanamine;4-methylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-chloro-4-[(5-chloro-2-methoxyphenyl)methylamino]benzaldehyde;ethanol;methanamine;4-methylcyclohexane-1-carboxylic acid?
The canonical SMILES for 3-chloro-4-[(5-chloro-2-methoxyphenyl)methylamino]benzaldehyde;ethanol;methanamine;4-methylcyclohexane-1-carboxylic acid is CC1CCC(C(=O)O)CC1.CCO.CN.COc1ccc(Cl)cc1CNc1ccc(C=O)cc1Cl.
What is the InChIKey of 3-chloro-4-[(5-chloro-2-methoxyphenyl)methylamino]benzaldehyde;ethanol;methanamine;4-methylcyclohexane-1-carboxylic acid?
The InChIKey is KELNLISCPMWMPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Cl2NO2.C8H14O2.C2H6O.CH5N/c1-20-15-5-3-12(16)7-11(15)8-18-14-4-2-10(9-19)6-13(14)17;1-6-2-4-7(5-3-6)8(9)10;1-2-3;1-2/h2-7,9,18H,8H2,1H3;6-7H,2-5H2,1H3,(H,9,10);3H,2H2,1H3;2H2,1H3.
What are the key properties of 3-chloro-4-[(5-chloro-2-methoxyphenyl)methylamino]benzaldehyde;ethanol;methanamine;4-methylcyclohexane-1-carboxylic acid?
3-chloro-4-[(5-chloro-2-methoxyphenyl)methylamino]benzaldehyde;ethanol;methanamine;4-methylcyclohexane-1-carboxylic acid has a molecular weight of 529.51 g/mol, XLogP of 5.90, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(5-chloro-2-methoxyphenyl)methylamino]benzaldehyde;ethanol;methanamine;4-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 142549752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).