1-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-3-(4-bromophenoxy)propan-2-ol

C18H21Br2NO3 — CID 5173324

IUPAC1-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-3-(4-bromophenoxy)propan-2-ol
SMILESCOc1ccc(Br)cc1CN(C)CC(O)COc1ccc(Br)cc1
InChIInChI=1S/C18H21Br2NO3/c1-21(10-13-9-15(20)5-8-18(13)23-2)11-16(22)12-24-17-6-3-14(19)4-7-17/h3-9,16,22H,10-12H2,1-2H3
InChIKeyZJODBUNAXOHTHH-UHFFFAOYSA-N
MW459.18 g/mol
LogP4.09
Rot. Bonds8

About 1-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-3-(4-bromophenoxy)propan-2-ol

1-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-3-(4-bromophenoxy)propan-2-ol (PubChem CID 5173324) has the molecular formula C18H21Br2NO3 and a molecular weight of 459.18 g/mol. Its IUPAC name is 1-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-3-(4-bromophenoxy)propan-2-ol.

Molecular Properties

Compound Name1-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-3-(4-bromophenoxy)propan-2-ol
PubChem CID5173324
Molecular FormulaC18H21Br2NO3
Molecular Weight459.18 g/mol
Exact Mass456.99
IUPAC Name1-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-3-(4-bromophenoxy)propan-2-ol
SMILESCOc1ccc(Br)cc1CN(C)CC(O)COc1ccc(Br)cc1
InChIInChI=1S/C18H21Br2NO3/c1-21(10-13-9-15(20)5-8-18(13)23-2)11-16(22)12-24-17-6-3-14(19)4-7-17/h3-9,16,22H,10-12H2,1-2H3
InChIKeyZJODBUNAXOHTHH-UHFFFAOYSA-N
XLogP4.09
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.18
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-3-(4-bromophenoxy)propan-2-ol?
The IUPAC name of 1-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-3-(4-bromophenoxy)propan-2-ol (CID 5173324) is 1-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-3-(4-bromophenoxy)propan-2-ol.
What is the SMILES notation for 1-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-3-(4-bromophenoxy)propan-2-ol?
The canonical SMILES for 1-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-3-(4-bromophenoxy)propan-2-ol is COc1ccc(Br)cc1CN(C)CC(O)COc1ccc(Br)cc1.
What is the InChIKey of 1-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-3-(4-bromophenoxy)propan-2-ol?
The InChIKey is ZJODBUNAXOHTHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21Br2NO3/c1-21(10-13-9-15(20)5-8-18(13)23-2)11-16(22)12-24-17-6-3-14(19)4-7-17/h3-9,16,22H,10-12H2,1-2H3.
What are the key properties of 1-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-3-(4-bromophenoxy)propan-2-ol?
1-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-3-(4-bromophenoxy)propan-2-ol has a molecular weight of 459.18 g/mol, XLogP of 4.09, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-3-(4-bromophenoxy)propan-2-ol is sourced from PubChem (CID 5173324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).