2-[(3-bromophenoxy)methyl]-1,2,3,4-tetrahydroquinoline

C16H16BrNO — CID 115104442

IUPAC2-[(3-bromophenoxy)methyl]-1,2,3,4-tetrahydroquinoline
SMILESBrc1cccc(OCC2CCc3ccccc3N2)c1
InChIInChI=1S/C16H16BrNO/c17-13-5-3-6-15(10-13)19-11-14-9-8-12-4-1-2-7-16(12)18-14/h1-7,10,14,18H,8-9,11H2
InChIKeyVDZKCIFVCNMNAX-UHFFFAOYSA-N
MW318.21 g/mol
LogP4.25
Rot. Bonds3

About 2-[(3-bromophenoxy)methyl]-1,2,3,4-tetrahydroquinoline

2-[(3-bromophenoxy)methyl]-1,2,3,4-tetrahydroquinoline (PubChem CID 115104442) has the molecular formula C16H16BrNO and a molecular weight of 318.21 g/mol. Its IUPAC name is 2-[(3-bromophenoxy)methyl]-1,2,3,4-tetrahydroquinoline.

Molecular Properties

Compound Name2-[(3-bromophenoxy)methyl]-1,2,3,4-tetrahydroquinoline
PubChem CID115104442
Molecular FormulaC16H16BrNO
Molecular Weight318.21 g/mol
Exact Mass317.04
IUPAC Name2-[(3-bromophenoxy)methyl]-1,2,3,4-tetrahydroquinoline
SMILESBrc1cccc(OCC2CCc3ccccc3N2)c1
InChIInChI=1S/C16H16BrNO/c17-13-5-3-6-15(10-13)19-11-14-9-8-12-4-1-2-7-16(12)18-14/h1-7,10,14,18H,8-9,11H2
InChIKeyVDZKCIFVCNMNAX-UHFFFAOYSA-N
XLogP4.25
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.21
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenoxy)methyl]-1,2,3,4-tetrahydroquinoline?
The IUPAC name of 2-[(3-bromophenoxy)methyl]-1,2,3,4-tetrahydroquinoline (CID 115104442) is 2-[(3-bromophenoxy)methyl]-1,2,3,4-tetrahydroquinoline.
What is the SMILES notation for 2-[(3-bromophenoxy)methyl]-1,2,3,4-tetrahydroquinoline?
The canonical SMILES for 2-[(3-bromophenoxy)methyl]-1,2,3,4-tetrahydroquinoline is Brc1cccc(OCC2CCc3ccccc3N2)c1.
What is the InChIKey of 2-[(3-bromophenoxy)methyl]-1,2,3,4-tetrahydroquinoline?
The InChIKey is VDZKCIFVCNMNAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNO/c17-13-5-3-6-15(10-13)19-11-14-9-8-12-4-1-2-7-16(12)18-14/h1-7,10,14,18H,8-9,11H2.
What are the key properties of 2-[(3-bromophenoxy)methyl]-1,2,3,4-tetrahydroquinoline?
2-[(3-bromophenoxy)methyl]-1,2,3,4-tetrahydroquinoline has a molecular weight of 318.21 g/mol, XLogP of 4.25, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromophenoxy)methyl]-1,2,3,4-tetrahydroquinoline is sourced from PubChem (CID 115104442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).