3-[(4-bromo-2-phenylphenoxy)methyl]pyrrolidine;hydrochloride

C17H19BrClNO — CID 56829708

IUPAC3-[(4-bromo-2-phenylphenoxy)methyl]pyrrolidine;hydrochloride
SMILESBrc1ccc(OCC2CCNC2)c(-c2ccccc2)c1.Cl
InChIInChI=1S/C17H18BrNO.ClH/c18-15-6-7-17(20-12-13-8-9-19-11-13)16(10-15)14-4-2-1-3-5-14;/h1-7,10,13,19H,8-9,11-12H2;1H
InChIKeyZGMJSPNSXBOULB-UHFFFAOYSA-N
MW368.70 g/mol
LogP4.53
Rot. Bonds4

About 3-[(4-bromo-2-phenylphenoxy)methyl]pyrrolidine;hydrochloride

3-[(4-bromo-2-phenylphenoxy)methyl]pyrrolidine;hydrochloride (PubChem CID 56829708) has the molecular formula C17H19BrClNO and a molecular weight of 368.70 g/mol. Its IUPAC name is 3-[(4-bromo-2-phenylphenoxy)methyl]pyrrolidine;hydrochloride.

Molecular Properties

Compound Name3-[(4-bromo-2-phenylphenoxy)methyl]pyrrolidine;hydrochloride
PubChem CID56829708
Molecular FormulaC17H19BrClNO
Molecular Weight368.70 g/mol
Exact Mass367.03
IUPAC Name3-[(4-bromo-2-phenylphenoxy)methyl]pyrrolidine;hydrochloride
SMILESBrc1ccc(OCC2CCNC2)c(-c2ccccc2)c1.Cl
InChIInChI=1S/C17H18BrNO.ClH/c18-15-6-7-17(20-12-13-8-9-19-11-13)16(10-15)14-4-2-1-3-5-14;/h1-7,10,13,19H,8-9,11-12H2;1H
InChIKeyZGMJSPNSXBOULB-UHFFFAOYSA-N
XLogP4.53
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.70
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromo-2-phenylphenoxy)methyl]pyrrolidine;hydrochloride?
The IUPAC name of 3-[(4-bromo-2-phenylphenoxy)methyl]pyrrolidine;hydrochloride (CID 56829708) is 3-[(4-bromo-2-phenylphenoxy)methyl]pyrrolidine;hydrochloride.
What is the SMILES notation for 3-[(4-bromo-2-phenylphenoxy)methyl]pyrrolidine;hydrochloride?
The canonical SMILES for 3-[(4-bromo-2-phenylphenoxy)methyl]pyrrolidine;hydrochloride is Brc1ccc(OCC2CCNC2)c(-c2ccccc2)c1.Cl.
What is the InChIKey of 3-[(4-bromo-2-phenylphenoxy)methyl]pyrrolidine;hydrochloride?
The InChIKey is ZGMJSPNSXBOULB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrNO.ClH/c18-15-6-7-17(20-12-13-8-9-19-11-13)16(10-15)14-4-2-1-3-5-14;/h1-7,10,13,19H,8-9,11-12H2;1H.
What are the key properties of 3-[(4-bromo-2-phenylphenoxy)methyl]pyrrolidine;hydrochloride?
3-[(4-bromo-2-phenylphenoxy)methyl]pyrrolidine;hydrochloride has a molecular weight of 368.70 g/mol, XLogP of 4.53, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromo-2-phenylphenoxy)methyl]pyrrolidine;hydrochloride is sourced from PubChem (CID 56829708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).