N-[(5-bromo-2-chlorophenyl)-(4-ethoxyphenyl)methyl]-N-ethylcyclohexanamine;4-[(2-chloro-5-iodophenyl)-morpholin-4-ylmethyl]phenol;ethane

C42H52BrCl2IN2O3 — CID 142285539

IUPACN-[(5-bromo-2-chlorophenyl)-(4-ethoxyphenyl)methyl]-N-ethylcyclohexanamine;4-[(2-chloro-5-iodophenyl)-morpholin-4-ylmethyl]phenol;ethane
SMILESCC.CCOc1ccc(C(c2cc(Br)ccc2Cl)N(CC)C2CCCCC2)cc1.Oc1ccc(C(c2cc(I)ccc2Cl)N2CCOCC2)cc1
InChIInChI=1S/C23H29BrClNO.C17H17ClINO2.C2H6/c1-3-26(19-8-6-5-7-9-19)23(21-16-18(24)12-15-22(21)25)17-10-13-20(14-11-17)27-4-2;18-16-6-3-13(19)11-15(16)17(20-7-9-22-10-8-20)12-1-4-14(21)5-2-12;1-2/h10-16,19,23H,3-9H2,1-2H3;1-6,11,17,21H,7-10H2;1-2H3
InChIKeyAHTFTXHMTUTOCT-UHFFFAOYSA-N
MW910.60 g/mol
LogP12.34
Rot. Bonds10

About N-[(5-bromo-2-chlorophenyl)-(4-ethoxyphenyl)methyl]-N-ethylcyclohexanamine;4-[(2-chloro-5-iodophenyl)-morpholin-4-ylmethyl]phenol;ethane

N-[(5-bromo-2-chlorophenyl)-(4-ethoxyphenyl)methyl]-N-ethylcyclohexanamine;4-[(2-chloro-5-iodophenyl)-morpholin-4-ylmethyl]phenol;ethane (PubChem CID 142285539) has the molecular formula C42H52BrCl2IN2O3 and a molecular weight of 910.60 g/mol. Its IUPAC name is N-[(5-bromo-2-chlorophenyl)-(4-ethoxyphenyl)methyl]-N-ethylcyclohexanamine;4-[(2-chloro-5-iodophenyl)-morpholin-4-ylmethyl]phenol;ethane.

Molecular Properties

Compound NameN-[(5-bromo-2-chlorophenyl)-(4-ethoxyphenyl)methyl]-N-ethylcyclohexanamine;4-[(2-chloro-5-iodophenyl)-morpholin-4-ylmethyl]phenol;ethane
PubChem CID142285539
Molecular FormulaC42H52BrCl2IN2O3
Molecular Weight910.60 g/mol
Exact Mass908.16
IUPAC NameN-[(5-bromo-2-chlorophenyl)-(4-ethoxyphenyl)methyl]-N-ethylcyclohexanamine;4-[(2-chloro-5-iodophenyl)-morpholin-4-ylmethyl]phenol;ethane
SMILESCC.CCOc1ccc(C(c2cc(Br)ccc2Cl)N(CC)C2CCCCC2)cc1.Oc1ccc(C(c2cc(I)ccc2Cl)N2CCOCC2)cc1
InChIInChI=1S/C23H29BrClNO.C17H17ClINO2.C2H6/c1-3-26(19-8-6-5-7-9-19)23(21-16-18(24)12-15-22(21)25)17-10-13-20(14-11-17)27-4-2;18-16-6-3-13(19)11-15(16)17(20-7-9-22-10-8-20)12-1-4-14(21)5-2-12;1-2/h10-16,19,23H,3-9H2,1-2H3;1-6,11,17,21H,7-10H2;1-2H3
InChIKeyAHTFTXHMTUTOCT-UHFFFAOYSA-N
XLogP12.34
TPSA45.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500910.60
LogP ≤ 512.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[(2-chloro-5-iodophenyl)-(dicyclohexylamino)methyl]phenol
CID 142285568
(2S,3R,4S,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)-morpholin-4-ylmethyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol
CID 134256543
cesium;actinium;carbanide;[2-[4-chloro-3-[(4-ethoxyphenyl)-morpholin-4-ylmethyl]phenyl]-3,4,5,6-tetrahydro-2H-pyran-6-id-4-yl] acetate;ethane
CID 153338137
1-(5-bromo-2-chlorophenyl)-1-(4-ethoxyphenyl)-N-methylmethanamine
CID 43481853
2-(4-ethoxyphenyl)-2-(1,4-oxazepan-4-yl)ethanamine
CID 55152004
(2S,3R,4S,5R,6S)-2-[4-chloro-3-[(4-ethoxyphenyl)-morpholin-4-ylmethyl]phenyl]-5-methyl-3,4-bis(trimethylsilyloxy)-6-(trimethylsilyloxymethyl)oxan-2-ol
CID 159571318
(2S)-2-(4-ethoxyphenyl)-2-morpholin-4-ylacetic acid
CID 27378601
4-bromo-2-[chloro-(4-ethoxyphenyl)methyl]-1-iodobenzene
CID 114033411
(4-bromo-2-chlorophenyl)-(4-ethoxyphenyl)methanol
CID 61101078
4-bromo-1-[bromo-(4-ethoxyphenyl)methyl]-2-chlorobenzene
CID 63437055
1-[(5-bromo-2-ethoxyphenyl)-(3,4-dichlorophenyl)methyl]piperidine-2-carboxylic acid
CID 3253425
N-[(5-bromo-2-chlorophenyl)-(oxan-4-yl)methyl]ethanamine
CID 115855995

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-chlorophenyl)-(4-ethoxyphenyl)methyl]-N-ethylcyclohexanamine;4-[(2-chloro-5-iodophenyl)-morpholin-4-ylmethyl]phenol;ethane?
The IUPAC name of N-[(5-bromo-2-chlorophenyl)-(4-ethoxyphenyl)methyl]-N-ethylcyclohexanamine;4-[(2-chloro-5-iodophenyl)-morpholin-4-ylmethyl]phenol;ethane (CID 142285539) is N-[(5-bromo-2-chlorophenyl)-(4-ethoxyphenyl)methyl]-N-ethylcyclohexanamine;4-[(2-chloro-5-iodophenyl)-morpholin-4-ylmethyl]phenol;ethane.
What is the SMILES notation for N-[(5-bromo-2-chlorophenyl)-(4-ethoxyphenyl)methyl]-N-ethylcyclohexanamine;4-[(2-chloro-5-iodophenyl)-morpholin-4-ylmethyl]phenol;ethane?
The canonical SMILES for N-[(5-bromo-2-chlorophenyl)-(4-ethoxyphenyl)methyl]-N-ethylcyclohexanamine;4-[(2-chloro-5-iodophenyl)-morpholin-4-ylmethyl]phenol;ethane is CC.CCOc1ccc(C(c2cc(Br)ccc2Cl)N(CC)C2CCCCC2)cc1.Oc1ccc(C(c2cc(I)ccc2Cl)N2CCOCC2)cc1.
What is the InChIKey of N-[(5-bromo-2-chlorophenyl)-(4-ethoxyphenyl)methyl]-N-ethylcyclohexanamine;4-[(2-chloro-5-iodophenyl)-morpholin-4-ylmethyl]phenol;ethane?
The InChIKey is AHTFTXHMTUTOCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29BrClNO.C17H17ClINO2.C2H6/c1-3-26(19-8-6-5-7-9-19)23(21-16-18(24)12-15-22(21)25)17-10-13-20(14-11-17)27-4-2;18-16-6-3-13(19)11-15(16)17(20-7-9-22-10-8-20)12-1-4-14(21)5-2-12;1-2/h10-16,19,23H,3-9H2,1-2H3;1-6,11,17,21H,7-10H2;1-2H3.
What are the key properties of N-[(5-bromo-2-chlorophenyl)-(4-ethoxyphenyl)methyl]-N-ethylcyclohexanamine;4-[(2-chloro-5-iodophenyl)-morpholin-4-ylmethyl]phenol;ethane?
N-[(5-bromo-2-chlorophenyl)-(4-ethoxyphenyl)methyl]-N-ethylcyclohexanamine;4-[(2-chloro-5-iodophenyl)-morpholin-4-ylmethyl]phenol;ethane has a molecular weight of 910.60 g/mol, XLogP of 12.34, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-chlorophenyl)-(4-ethoxyphenyl)methyl]-N-ethylcyclohexanamine;4-[(2-chloro-5-iodophenyl)-morpholin-4-ylmethyl]phenol;ethane is sourced from PubChem (CID 142285539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).