1-[(8-chloro-5-methoxy-3,4-dihydronaphthalen-2-yl)methyl]pyrrolidine;hydrobromide

C16H21BrClNO — CID 90673370

IUPAC1-[(8-chloro-5-methoxy-3,4-dihydronaphthalen-2-yl)methyl]pyrrolidine;hydrobromide
SMILESBr.COc1ccc(Cl)c2c1CCC(CN1CCCC1)=C2
InChIInChI=1S/C16H20ClNO.BrH/c1-19-16-7-6-15(17)14-10-12(4-5-13(14)16)11-18-8-2-3-9-18;/h6-7,10H,2-5,8-9,11H2,1H3;1H
InChIKeyBJVWNNDGSZQQSV-UHFFFAOYSA-N
MW358.71 g/mol
LogP4.35
Rot. Bonds3

About 1-[(8-chloro-5-methoxy-3,4-dihydronaphthalen-2-yl)methyl]pyrrolidine;hydrobromide

1-[(8-chloro-5-methoxy-3,4-dihydronaphthalen-2-yl)methyl]pyrrolidine;hydrobromide (PubChem CID 90673370) has the molecular formula C16H21BrClNO and a molecular weight of 358.71 g/mol. Its IUPAC name is 1-[(8-chloro-5-methoxy-3,4-dihydronaphthalen-2-yl)methyl]pyrrolidine;hydrobromide.

Molecular Properties

Compound Name1-[(8-chloro-5-methoxy-3,4-dihydronaphthalen-2-yl)methyl]pyrrolidine;hydrobromide
PubChem CID90673370
Molecular FormulaC16H21BrClNO
Molecular Weight358.71 g/mol
Exact Mass357.05
IUPAC Name1-[(8-chloro-5-methoxy-3,4-dihydronaphthalen-2-yl)methyl]pyrrolidine;hydrobromide
SMILESBr.COc1ccc(Cl)c2c1CCC(CN1CCCC1)=C2
InChIInChI=1S/C16H20ClNO.BrH/c1-19-16-7-6-15(17)14-10-12(4-5-13(14)16)11-18-8-2-3-9-18;/h6-7,10H,2-5,8-9,11H2,1H3;1H
InChIKeyBJVWNNDGSZQQSV-UHFFFAOYSA-N
XLogP4.35
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.71
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(8-chloro-5-methoxy-3,4-dihydronaphthalen-2-yl)methyl]pyrrolidine;hydrobromide?
The IUPAC name of 1-[(8-chloro-5-methoxy-3,4-dihydronaphthalen-2-yl)methyl]pyrrolidine;hydrobromide (CID 90673370) is 1-[(8-chloro-5-methoxy-3,4-dihydronaphthalen-2-yl)methyl]pyrrolidine;hydrobromide.
What is the SMILES notation for 1-[(8-chloro-5-methoxy-3,4-dihydronaphthalen-2-yl)methyl]pyrrolidine;hydrobromide?
The canonical SMILES for 1-[(8-chloro-5-methoxy-3,4-dihydronaphthalen-2-yl)methyl]pyrrolidine;hydrobromide is Br.COc1ccc(Cl)c2c1CCC(CN1CCCC1)=C2.
What is the InChIKey of 1-[(8-chloro-5-methoxy-3,4-dihydronaphthalen-2-yl)methyl]pyrrolidine;hydrobromide?
The InChIKey is BJVWNNDGSZQQSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClNO.BrH/c1-19-16-7-6-15(17)14-10-12(4-5-13(14)16)11-18-8-2-3-9-18;/h6-7,10H,2-5,8-9,11H2,1H3;1H.
What are the key properties of 1-[(8-chloro-5-methoxy-3,4-dihydronaphthalen-2-yl)methyl]pyrrolidine;hydrobromide?
1-[(8-chloro-5-methoxy-3,4-dihydronaphthalen-2-yl)methyl]pyrrolidine;hydrobromide has a molecular weight of 358.71 g/mol, XLogP of 4.35, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(8-chloro-5-methoxy-3,4-dihydronaphthalen-2-yl)methyl]pyrrolidine;hydrobromide is sourced from PubChem (CID 90673370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).