2-[1-[(4-methoxyphenyl)methyl]pyrrolidin-2-yl]-1,3-diphenylpropan-2-ol;hydrochloride

C27H32ClNO2 — CID 11971478

IUPAC2-[1-[(4-methoxyphenyl)methyl]pyrrolidin-2-yl]-1,3-diphenylpropan-2-ol;hydrochloride
SMILESCOc1ccc(CN2CCCC2C(O)(Cc2ccccc2)Cc2ccccc2)cc1.Cl
InChIInChI=1S/C27H31NO2.ClH/c1-30-25-16-14-24(15-17-25)21-28-18-8-13-26(28)27(29,19-22-9-4-2-5-10-22)20-23-11-6-3-7-12-23;/h2-7,9-12,14-17,26,29H,8,13,18-21H2,1H3;1H
InChIKeyAWVUDHHFBVBVOB-UHFFFAOYSA-N
MW438.01 g/mol
LogP5.30
Rot. Bonds8

About 2-[1-[(4-methoxyphenyl)methyl]pyrrolidin-2-yl]-1,3-diphenylpropan-2-ol;hydrochloride

2-[1-[(4-methoxyphenyl)methyl]pyrrolidin-2-yl]-1,3-diphenylpropan-2-ol;hydrochloride (PubChem CID 11971478) has the molecular formula C27H32ClNO2 and a molecular weight of 438.01 g/mol. Its IUPAC name is 2-[1-[(4-methoxyphenyl)methyl]pyrrolidin-2-yl]-1,3-diphenylpropan-2-ol;hydrochloride.

Molecular Properties

Compound Name2-[1-[(4-methoxyphenyl)methyl]pyrrolidin-2-yl]-1,3-diphenylpropan-2-ol;hydrochloride
PubChem CID11971478
Molecular FormulaC27H32ClNO2
Molecular Weight438.01 g/mol
Exact Mass437.21
IUPAC Name2-[1-[(4-methoxyphenyl)methyl]pyrrolidin-2-yl]-1,3-diphenylpropan-2-ol;hydrochloride
SMILESCOc1ccc(CN2CCCC2C(O)(Cc2ccccc2)Cc2ccccc2)cc1.Cl
InChIInChI=1S/C27H31NO2.ClH/c1-30-25-16-14-24(15-17-25)21-28-18-8-13-26(28)27(29,19-22-9-4-2-5-10-22)20-23-11-6-3-7-12-23;/h2-7,9-12,14-17,26,29H,8,13,18-21H2,1H3;1H
InChIKeyAWVUDHHFBVBVOB-UHFFFAOYSA-N
XLogP5.30
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.01
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4-methoxyphenyl)methyl]pyrrolidin-2-yl]-1,3-diphenylpropan-2-ol;hydrochloride?
The IUPAC name of 2-[1-[(4-methoxyphenyl)methyl]pyrrolidin-2-yl]-1,3-diphenylpropan-2-ol;hydrochloride (CID 11971478) is 2-[1-[(4-methoxyphenyl)methyl]pyrrolidin-2-yl]-1,3-diphenylpropan-2-ol;hydrochloride.
What is the SMILES notation for 2-[1-[(4-methoxyphenyl)methyl]pyrrolidin-2-yl]-1,3-diphenylpropan-2-ol;hydrochloride?
The canonical SMILES for 2-[1-[(4-methoxyphenyl)methyl]pyrrolidin-2-yl]-1,3-diphenylpropan-2-ol;hydrochloride is COc1ccc(CN2CCCC2C(O)(Cc2ccccc2)Cc2ccccc2)cc1.Cl.
What is the InChIKey of 2-[1-[(4-methoxyphenyl)methyl]pyrrolidin-2-yl]-1,3-diphenylpropan-2-ol;hydrochloride?
The InChIKey is AWVUDHHFBVBVOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31NO2.ClH/c1-30-25-16-14-24(15-17-25)21-28-18-8-13-26(28)27(29,19-22-9-4-2-5-10-22)20-23-11-6-3-7-12-23;/h2-7,9-12,14-17,26,29H,8,13,18-21H2,1H3;1H.
What are the key properties of 2-[1-[(4-methoxyphenyl)methyl]pyrrolidin-2-yl]-1,3-diphenylpropan-2-ol;hydrochloride?
2-[1-[(4-methoxyphenyl)methyl]pyrrolidin-2-yl]-1,3-diphenylpropan-2-ol;hydrochloride has a molecular weight of 438.01 g/mol, XLogP of 5.30, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4-methoxyphenyl)methyl]pyrrolidin-2-yl]-1,3-diphenylpropan-2-ol;hydrochloride is sourced from PubChem (CID 11971478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).