2-bromo-1,3-dimethoxybenzene;butane;morpholine

C16H28BrNO3 — CID 170603112

IUPAC2-bromo-1,3-dimethoxybenzene;butane;morpholine
SMILESC1COCCN1.CCCC.COc1cccc(OC)c1Br
InChIInChI=1S/C8H9BrO2.C4H9NO.C4H10/c1-10-6-4-3-5-7(11-2)8(6)9;1-3-6-4-2-5-1;1-3-4-2/h3-5H,1-2H3;5H,1-4H2;3-4H2,1-2H3
InChIKeyREASMINKFMIMBY-UHFFFAOYSA-N
MW362.31 g/mol
LogP3.88
Rot. Bonds3

About 2-bromo-1,3-dimethoxybenzene;butane;morpholine

2-bromo-1,3-dimethoxybenzene;butane;morpholine (PubChem CID 170603112) has the molecular formula C16H28BrNO3 and a molecular weight of 362.31 g/mol. Its IUPAC name is 2-bromo-1,3-dimethoxybenzene;butane;morpholine.

Molecular Properties

Compound Name2-bromo-1,3-dimethoxybenzene;butane;morpholine
PubChem CID170603112
Molecular FormulaC16H28BrNO3
Molecular Weight362.31 g/mol
Exact Mass361.13
IUPAC Name2-bromo-1,3-dimethoxybenzene;butane;morpholine
SMILESC1COCCN1.CCCC.COc1cccc(OC)c1Br
InChIInChI=1S/C8H9BrO2.C4H9NO.C4H10/c1-10-6-4-3-5-7(11-2)8(6)9;1-3-6-4-2-5-1;1-3-4-2/h3-5H,1-2H3;5H,1-4H2;3-4H2,1-2H3
InChIKeyREASMINKFMIMBY-UHFFFAOYSA-N
XLogP3.88
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.31
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-1,3-dimethoxybenzene;butane;morpholine?
The IUPAC name of 2-bromo-1,3-dimethoxybenzene;butane;morpholine (CID 170603112) is 2-bromo-1,3-dimethoxybenzene;butane;morpholine.
What is the SMILES notation for 2-bromo-1,3-dimethoxybenzene;butane;morpholine?
The canonical SMILES for 2-bromo-1,3-dimethoxybenzene;butane;morpholine is C1COCCN1.CCCC.COc1cccc(OC)c1Br.
What is the InChIKey of 2-bromo-1,3-dimethoxybenzene;butane;morpholine?
The InChIKey is REASMINKFMIMBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrO2.C4H9NO.C4H10/c1-10-6-4-3-5-7(11-2)8(6)9;1-3-6-4-2-5-1;1-3-4-2/h3-5H,1-2H3;5H,1-4H2;3-4H2,1-2H3.
What are the key properties of 2-bromo-1,3-dimethoxybenzene;butane;morpholine?
2-bromo-1,3-dimethoxybenzene;butane;morpholine has a molecular weight of 362.31 g/mol, XLogP of 3.88, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1,3-dimethoxybenzene;butane;morpholine is sourced from PubChem (CID 170603112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).