1-(3-bromopropoxy)-3-(2,3-dimethylphenyl)-2-methylbenzene;6-bromo-1,2,3,4-tetrahydroisoquinoline;2,2-dimethylazetidine;6-[3-[3-[3-(2,2-dimethylazetidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]-1,2,3,4-tetrahydroisoquinoline;1-[3-[3-(2,3-dimethylphenyl)-2-methylphenoxy]propyl]-2,2-dimethylazetidine

C86H111Br2N5O3 — CID 159237893

IUPAC1-(3-bromopropoxy)-3-(2,3-dimethylphenyl)-2-methylbenzene;6-bromo-1,2,3,4-tetrahydroisoquinoline;2,2-dimethylazetidine;6-[3-[3-[3-(2,2-dimethylazetidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]-1,2,3,4-tetrahydroisoquinoline;1-[3-[3-(2,3-dimethylphenyl)-2-methylphenoxy]propyl]-2,2-dimethylazetidine
SMILESBrc1ccc2c(c1)CCNC2.CC1(C)CCN1.Cc1c(OCCCN2CCC2(C)C)cccc1-c1cccc(-c2ccc3c(c2)CCNC3)c1C.Cc1cccc(-c2cccc(OCCCBr)c2C)c1C.Cc1cccc(-c2cccc(OCCCN3CCC3(C)C)c2C)c1C
InChIInChI=1S/C31H38N2O.C23H31NO.C18H21BrO.C9H10BrN.C5H11N/c1-22-27(25-12-13-26-21-32-16-14-24(26)20-25)8-5-9-28(22)29-10-6-11-30(23(29)2)34-19-7-17-33-18-15-31(33,3)4;1-17-9-6-10-20(18(17)2)21-11-7-12-22(19(21)3)25-16-8-14-24-15-13-23(24,4)5;1-13-7-4-8-16(14(13)2)17-9-5-10-18(15(17)3)20-12-6-11-19;10-9-2-1-8-6-11-4-3-7(8)5-9;1-5(2)3-4-6-5/h5-6,8-13,20,32H,7,14-19,21H2,1-4H3;6-7,9-12H,8,13-16H2,1-5H3;4-5,7-10H,6,11-12H2,1-3H3;1-2,5,11H,3-4,6H2;6H,3-4H2,1-2H3
InChIKeyKTSFAACTSSNJKI-UHFFFAOYSA-N
MW1422.67 g/mol
LogP20.36
Rot. Bonds18

About 1-(3-bromopropoxy)-3-(2,3-dimethylphenyl)-2-methylbenzene;6-bromo-1,2,3,4-tetrahydroisoquinoline;2,2-dimethylazetidine;6-[3-[3-[3-(2,2-dimethylazetidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]-1,2,3,4-tetrahydroisoquinoline;1-[3-[3-(2,3-dimethylphenyl)-2-methylphenoxy]propyl]-2,2-dimethylazetidine

1-(3-bromopropoxy)-3-(2,3-dimethylphenyl)-2-methylbenzene;6-bromo-1,2,3,4-tetrahydroisoquinoline;2,2-dimethylazetidine;6-[3-[3-[3-(2,2-dimethylazetidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]-1,2,3,4-tetrahydroisoquinoline;1-[3-[3-(2,3-dimethylphenyl)-2-methylphenoxy]propyl]-2,2-dimethylazetidine (PubChem CID 159237893) has the molecular formula C86H111Br2N5O3 and a molecular weight of 1422.67 g/mol. Its IUPAC name is 1-(3-bromopropoxy)-3-(2,3-dimethylphenyl)-2-methylbenzene;6-bromo-1,2,3,4-tetrahydroisoquinoline;2,2-dimethylazetidine;6-[3-[3-[3-(2,2-dimethylazetidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]-1,2,3,4-tetrahydroisoquinoline;1-[3-[3-(2,3-dimethylphenyl)-2-methylphenoxy]propyl]-2,2-dimethylazetidine.

Molecular Properties

Compound Name1-(3-bromopropoxy)-3-(2,3-dimethylphenyl)-2-methylbenzene;6-bromo-1,2,3,4-tetrahydroisoquinoline;2,2-dimethylazetidine;6-[3-[3-[3-(2,2-dimethylazetidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]-1,2,3,4-tetrahydroisoquinoline;1-[3-[3-(2,3-dimethylphenyl)-2-methylphenoxy]propyl]-2,2-dimethylazetidine
PubChem CID159237893
Molecular FormulaC86H111Br2N5O3
Molecular Weight1422.67 g/mol
Exact Mass1419.71
IUPAC Name1-(3-bromopropoxy)-3-(2,3-dimethylphenyl)-2-methylbenzene;6-bromo-1,2,3,4-tetrahydroisoquinoline;2,2-dimethylazetidine;6-[3-[3-[3-(2,2-dimethylazetidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]-1,2,3,4-tetrahydroisoquinoline;1-[3-[3-(2,3-dimethylphenyl)-2-methylphenoxy]propyl]-2,2-dimethylazetidine
SMILESBrc1ccc2c(c1)CCNC2.CC1(C)CCN1.Cc1c(OCCCN2CCC2(C)C)cccc1-c1cccc(-c2ccc3c(c2)CCNC3)c1C.Cc1cccc(-c2cccc(OCCCBr)c2C)c1C.Cc1cccc(-c2cccc(OCCCN3CCC3(C)C)c2C)c1C
InChIInChI=1S/C31H38N2O.C23H31NO.C18H21BrO.C9H10BrN.C5H11N/c1-22-27(25-12-13-26-21-32-16-14-24(26)20-25)8-5-9-28(22)29-10-6-11-30(23(29)2)34-19-7-17-33-18-15-31(33,3)4;1-17-9-6-10-20(18(17)2)21-11-7-12-22(19(21)3)25-16-8-14-24-15-13-23(24,4)5;1-13-7-4-8-16(14(13)2)17-9-5-10-18(15(17)3)20-12-6-11-19;10-9-2-1-8-6-11-4-3-7(8)5-9;1-5(2)3-4-6-5/h5-6,8-13,20,32H,7,14-19,21H2,1-4H3;6-7,9-12H,8,13-16H2,1-5H3;4-5,7-10H,6,11-12H2,1-3H3;1-2,5,11H,3-4,6H2;6H,3-4H2,1-2H3
InChIKeyKTSFAACTSSNJKI-UHFFFAOYSA-N
XLogP20.36
TPSA70.26 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms96
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001422.67
LogP ≤ 520.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-(3-bromopropoxy)-3-(2,3-dimethylphenyl)-2-methylbenzene;6-bromo-1,2,3,4-tetrahydroisoquinoline;2,2-dimethylazetidine;6-[3-[3-[3-(2,2-dimethylazetidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]-1,2,3,4-tetrahydroisoquinoline;1-[3-[3-(2,3-dimethylphenyl)-2-methylphenoxy]propyl]-2,2-dimethylazetidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromopropoxy)-3-(2,3-dimethylphenyl)-2-methylbenzene;6-bromo-1,2,3,4-tetrahydroisoquinoline;2,2-dimethylazetidine;6-[3-[3-[3-(2,2-dimethylazetidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]-1,2,3,4-tetrahydroisoquinoline;1-[3-[3-(2,3-dimethylphenyl)-2-methylphenoxy]propyl]-2,2-dimethylazetidine?
The IUPAC name of 1-(3-bromopropoxy)-3-(2,3-dimethylphenyl)-2-methylbenzene;6-bromo-1,2,3,4-tetrahydroisoquinoline;2,2-dimethylazetidine;6-[3-[3-[3-(2,2-dimethylazetidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]-1,2,3,4-tetrahydroisoquinoline;1-[3-[3-(2,3-dimethylphenyl)-2-methylphenoxy]propyl]-2,2-dimethylazetidine (CID 159237893) is 1-(3-bromopropoxy)-3-(2,3-dimethylphenyl)-2-methylbenzene;6-bromo-1,2,3,4-tetrahydroisoquinoline;2,2-dimethylazetidine;6-[3-[3-[3-(2,2-dimethylazetidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]-1,2,3,4-tetrahydroisoquinoline;1-[3-[3-(2,3-dimethylphenyl)-2-methylphenoxy]propyl]-2,2-dimethylazetidine.
What is the SMILES notation for 1-(3-bromopropoxy)-3-(2,3-dimethylphenyl)-2-methylbenzene;6-bromo-1,2,3,4-tetrahydroisoquinoline;2,2-dimethylazetidine;6-[3-[3-[3-(2,2-dimethylazetidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]-1,2,3,4-tetrahydroisoquinoline;1-[3-[3-(2,3-dimethylphenyl)-2-methylphenoxy]propyl]-2,2-dimethylazetidine?
The canonical SMILES for 1-(3-bromopropoxy)-3-(2,3-dimethylphenyl)-2-methylbenzene;6-bromo-1,2,3,4-tetrahydroisoquinoline;2,2-dimethylazetidine;6-[3-[3-[3-(2,2-dimethylazetidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]-1,2,3,4-tetrahydroisoquinoline;1-[3-[3-(2,3-dimethylphenyl)-2-methylphenoxy]propyl]-2,2-dimethylazetidine is Brc1ccc2c(c1)CCNC2.CC1(C)CCN1.Cc1c(OCCCN2CCC2(C)C)cccc1-c1cccc(-c2ccc3c(c2)CCNC3)c1C.Cc1cccc(-c2cccc(OCCCBr)c2C)c1C.Cc1cccc(-c2cccc(OCCCN3CCC3(C)C)c2C)c1C.
What is the InChIKey of 1-(3-bromopropoxy)-3-(2,3-dimethylphenyl)-2-methylbenzene;6-bromo-1,2,3,4-tetrahydroisoquinoline;2,2-dimethylazetidine;6-[3-[3-[3-(2,2-dimethylazetidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]-1,2,3,4-tetrahydroisoquinoline;1-[3-[3-(2,3-dimethylphenyl)-2-methylphenoxy]propyl]-2,2-dimethylazetidine?
The InChIKey is KTSFAACTSSNJKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N2O.C23H31NO.C18H21BrO.C9H10BrN.C5H11N/c1-22-27(25-12-13-26-21-32-16-14-24(26)20-25)8-5-9-28(22)29-10-6-11-30(23(29)2)34-19-7-17-33-18-15-31(33,3)4;1-17-9-6-10-20(18(17)2)21-11-7-12-22(19(21)3)25-16-8-14-24-15-13-23(24,4)5;1-13-7-4-8-16(14(13)2)17-9-5-10-18(15(17)3)20-12-6-11-19;10-9-2-1-8-6-11-4-3-7(8)5-9;1-5(2)3-4-6-5/h5-6,8-13,20,32H,7,14-19,21H2,1-4H3;6-7,9-12H,8,13-16H2,1-5H3;4-5,7-10H,6,11-12H2,1-3H3;1-2,5,11H,3-4,6H2;6H,3-4H2,1-2H3.
What are the key properties of 1-(3-bromopropoxy)-3-(2,3-dimethylphenyl)-2-methylbenzene;6-bromo-1,2,3,4-tetrahydroisoquinoline;2,2-dimethylazetidine;6-[3-[3-[3-(2,2-dimethylazetidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]-1,2,3,4-tetrahydroisoquinoline;1-[3-[3-(2,3-dimethylphenyl)-2-methylphenoxy]propyl]-2,2-dimethylazetidine?
1-(3-bromopropoxy)-3-(2,3-dimethylphenyl)-2-methylbenzene;6-bromo-1,2,3,4-tetrahydroisoquinoline;2,2-dimethylazetidine;6-[3-[3-[3-(2,2-dimethylazetidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]-1,2,3,4-tetrahydroisoquinoline;1-[3-[3-(2,3-dimethylphenyl)-2-methylphenoxy]propyl]-2,2-dimethylazetidine has a molecular weight of 1422.67 g/mol, XLogP of 20.36, 18 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromopropoxy)-3-(2,3-dimethylphenyl)-2-methylbenzene;6-bromo-1,2,3,4-tetrahydroisoquinoline;2,2-dimethylazetidine;6-[3-[3-[3-(2,2-dimethylazetidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]-1,2,3,4-tetrahydroisoquinoline;1-[3-[3-(2,3-dimethylphenyl)-2-methylphenoxy]propyl]-2,2-dimethylazetidine is sourced from PubChem (CID 159237893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).