4-[[1-(5-bromo-2-methoxyphenyl)-2-methoxyethyl]amino]-3-chlorobenzaldehyde;ethane;1-[4-(2-methoxyethyl)cyclohexyl]-N-methylmethanamine

C30H46BrClN2O4 — CID 142549604

IUPAC4-[[1-(5-bromo-2-methoxyphenyl)-2-methoxyethyl]amino]-3-chlorobenzaldehyde;ethane;1-[4-(2-methoxyethyl)cyclohexyl]-N-methylmethanamine
SMILESCC.CNCC1CCC(CCOC)CC1.COCC(Nc1ccc(C=O)cc1Cl)c1cc(Br)ccc1OC
InChIInChI=1S/C17H17BrClNO3.C11H23NO.C2H6/c1-22-10-16(13-8-12(18)4-6-17(13)23-2)20-15-5-3-11(9-21)7-14(15)19;1-12-9-11-5-3-10(4-6-11)7-8-13-2;1-2/h3-9,16,20H,10H2,1-2H3;10-12H,3-9H2,1-2H3;1-2H3
InChIKeyDIZSURXRGSSFMG-UHFFFAOYSA-N
MW614.07 g/mol
LogP7.80
Rot. Bonds12

About 4-[[1-(5-bromo-2-methoxyphenyl)-2-methoxyethyl]amino]-3-chlorobenzaldehyde;ethane;1-[4-(2-methoxyethyl)cyclohexyl]-N-methylmethanamine

4-[[1-(5-bromo-2-methoxyphenyl)-2-methoxyethyl]amino]-3-chlorobenzaldehyde;ethane;1-[4-(2-methoxyethyl)cyclohexyl]-N-methylmethanamine (PubChem CID 142549604) has the molecular formula C30H46BrClN2O4 and a molecular weight of 614.07 g/mol. Its IUPAC name is 4-[[1-(5-bromo-2-methoxyphenyl)-2-methoxyethyl]amino]-3-chlorobenzaldehyde;ethane;1-[4-(2-methoxyethyl)cyclohexyl]-N-methylmethanamine.

Molecular Properties

Compound Name4-[[1-(5-bromo-2-methoxyphenyl)-2-methoxyethyl]amino]-3-chlorobenzaldehyde;ethane;1-[4-(2-methoxyethyl)cyclohexyl]-N-methylmethanamine
PubChem CID142549604
Molecular FormulaC30H46BrClN2O4
Molecular Weight614.07 g/mol
Exact Mass612.23
IUPAC Name4-[[1-(5-bromo-2-methoxyphenyl)-2-methoxyethyl]amino]-3-chlorobenzaldehyde;ethane;1-[4-(2-methoxyethyl)cyclohexyl]-N-methylmethanamine
SMILESCC.CNCC1CCC(CCOC)CC1.COCC(Nc1ccc(C=O)cc1Cl)c1cc(Br)ccc1OC
InChIInChI=1S/C17H17BrClNO3.C11H23NO.C2H6/c1-22-10-16(13-8-12(18)4-6-17(13)23-2)20-15-5-3-11(9-21)7-14(15)19;1-12-9-11-5-3-10(4-6-11)7-8-13-2;1-2/h3-9,16,20H,10H2,1-2H3;10-12H,3-9H2,1-2H3;1-2H3
InChIKeyDIZSURXRGSSFMG-UHFFFAOYSA-N
XLogP7.80
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.07
LogP ≤ 57.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[[1-(5-bromo-2-methoxyphenyl)-2-methoxyethyl]amino]-3-chlorobenzaldehyde
CID 138516673
4-[[1-(5-bromo-2-methoxyphenyl)-2-methoxyethyl]amino]-3-chlorobenzonitrile;ethane
CID 142549762
3-chloro-4-[1-(5-chloro-2-ethylphenyl)ethylamino]benzaldehyde;2-[4-(methylaminomethyl)cyclohexyl]ethanol
CID 142549848
1-(5-bromo-2-methoxyphenyl)-3-cyclopentyl-N-methylpropan-1-amine
CID 43480073
3-chloro-4-[[(1R)-1-(5-chloro-2-methoxyphenyl)-2-methoxyethyl]amino]benzonitrile
CID 138517143
4-bromo-2-(1-chloro-2-cyclobutylethyl)-1-methoxybenzene
CID 103165554
4-[3-(4-bromo-2-chlorophenoxy)propoxy]-3-methoxybenzaldehyde
CID 2283415
2-(4-bromo-2-chloroanilino)-3-methoxypropanoic acid
CID 103237265
3-chloro-4-methoxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carbaldehyde
CID 101137815
1-(5-bromo-2-chlorophenyl)-1-(5-bromo-2-methoxyphenyl)-N-methylmethanamine
CID 43480017
4-(5-bromo-2-methoxyphenyl)-2,2-dimethyl-4-(methylamino)butanoic acid
CID 116953728
1-(5-bromo-2-methoxyphenyl)-N-methyl-2-pyrrolidin-2-ylethanamine
CID 116951457

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(5-bromo-2-methoxyphenyl)-2-methoxyethyl]amino]-3-chlorobenzaldehyde;ethane;1-[4-(2-methoxyethyl)cyclohexyl]-N-methylmethanamine?
The IUPAC name of 4-[[1-(5-bromo-2-methoxyphenyl)-2-methoxyethyl]amino]-3-chlorobenzaldehyde;ethane;1-[4-(2-methoxyethyl)cyclohexyl]-N-methylmethanamine (CID 142549604) is 4-[[1-(5-bromo-2-methoxyphenyl)-2-methoxyethyl]amino]-3-chlorobenzaldehyde;ethane;1-[4-(2-methoxyethyl)cyclohexyl]-N-methylmethanamine.
What is the SMILES notation for 4-[[1-(5-bromo-2-methoxyphenyl)-2-methoxyethyl]amino]-3-chlorobenzaldehyde;ethane;1-[4-(2-methoxyethyl)cyclohexyl]-N-methylmethanamine?
The canonical SMILES for 4-[[1-(5-bromo-2-methoxyphenyl)-2-methoxyethyl]amino]-3-chlorobenzaldehyde;ethane;1-[4-(2-methoxyethyl)cyclohexyl]-N-methylmethanamine is CC.CNCC1CCC(CCOC)CC1.COCC(Nc1ccc(C=O)cc1Cl)c1cc(Br)ccc1OC.
What is the InChIKey of 4-[[1-(5-bromo-2-methoxyphenyl)-2-methoxyethyl]amino]-3-chlorobenzaldehyde;ethane;1-[4-(2-methoxyethyl)cyclohexyl]-N-methylmethanamine?
The InChIKey is DIZSURXRGSSFMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrClNO3.C11H23NO.C2H6/c1-22-10-16(13-8-12(18)4-6-17(13)23-2)20-15-5-3-11(9-21)7-14(15)19;1-12-9-11-5-3-10(4-6-11)7-8-13-2;1-2/h3-9,16,20H,10H2,1-2H3;10-12H,3-9H2,1-2H3;1-2H3.
What are the key properties of 4-[[1-(5-bromo-2-methoxyphenyl)-2-methoxyethyl]amino]-3-chlorobenzaldehyde;ethane;1-[4-(2-methoxyethyl)cyclohexyl]-N-methylmethanamine?
4-[[1-(5-bromo-2-methoxyphenyl)-2-methoxyethyl]amino]-3-chlorobenzaldehyde;ethane;1-[4-(2-methoxyethyl)cyclohexyl]-N-methylmethanamine has a molecular weight of 614.07 g/mol, XLogP of 7.80, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(5-bromo-2-methoxyphenyl)-2-methoxyethyl]amino]-3-chlorobenzaldehyde;ethane;1-[4-(2-methoxyethyl)cyclohexyl]-N-methylmethanamine is sourced from PubChem (CID 142549604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).