1-[4-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]phenyl]propane-1,3-diol

C22H29NO2 — CID 68750943

IUPAC1-[4-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]phenyl]propane-1,3-diol
SMILESCC1CCCN1CCc1ccc(-c2ccc(C(O)CCO)cc2)cc1
InChIInChI=1S/C22H29NO2/c1-17-3-2-14-23(17)15-12-18-4-6-19(7-5-18)20-8-10-21(11-9-20)22(25)13-16-24/h4-11,17,22,24-25H,2-3,12-16H2,1H3
InChIKeyMHKMCKSZPWDCBW-UHFFFAOYSA-N
MW339.48 g/mol
LogP3.80
Rot. Bonds7

About 1-[4-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]phenyl]propane-1,3-diol

1-[4-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]phenyl]propane-1,3-diol (PubChem CID 68750943) has the molecular formula C22H29NO2 and a molecular weight of 339.48 g/mol. Its IUPAC name is 1-[4-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]phenyl]propane-1,3-diol.

Molecular Properties

Compound Name1-[4-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]phenyl]propane-1,3-diol
PubChem CID68750943
Molecular FormulaC22H29NO2
Molecular Weight339.48 g/mol
Exact Mass339.22
IUPAC Name1-[4-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]phenyl]propane-1,3-diol
SMILESCC1CCCN1CCc1ccc(-c2ccc(C(O)CCO)cc2)cc1
InChIInChI=1S/C22H29NO2/c1-17-3-2-14-23(17)15-12-18-4-6-19(7-5-18)20-8-10-21(11-9-20)22(25)13-16-24/h4-11,17,22,24-25H,2-3,12-16H2,1H3
InChIKeyMHKMCKSZPWDCBW-UHFFFAOYSA-N
XLogP3.80
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.48
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-3-[4-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]phenyl]propanoic acid
CID 166770247
4-[2-(2-methylpyrrolidin-1-yl)ethyl]benzoic acid
CID 79680062
1-(4-bromophenyl)-3-(2-methylpiperidin-1-yl)propan-1-ol
CID 62617437
(2R)-1-[2-[4-[4-(aziridin-1-ylsulfonyl)phenyl]phenyl]ethyl]-2-methylpyrrolidine
CID 24886607
4-[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]-1,3-dioxol-2-one
CID 141238596
(2R)-2-methyl-1-[2-[6-(4-methylphenyl)naphthalen-2-yl]ethyl]pyrrolidine
CID 11602364
1-(4-methoxyphenyl)-3-(2-methylpiperidin-1-yl)propan-1-ol
CID 82073694
2-hydroxy-1-[5-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]-1,3-dihydroisoindol-2-yl]ethanone
CID 68783904
4-[4-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]phenyl]sulfonyl-1,4-thiazinane 1,1-dioxide
CID 56674421
methyl 2-[[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]sulfonylamino]acetate
CID 71130531
1-[2-[4-[4-(methoxymethylsulfonyl)phenyl]phenyl]ethyl]-2-methylpyrrolidine
CID 67218599
N-cyclopropyl-4-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]benzenesulfonamide
CID 68595971

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]phenyl]propane-1,3-diol?
The IUPAC name of 1-[4-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]phenyl]propane-1,3-diol (CID 68750943) is 1-[4-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]phenyl]propane-1,3-diol.
What is the SMILES notation for 1-[4-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]phenyl]propane-1,3-diol?
The canonical SMILES for 1-[4-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]phenyl]propane-1,3-diol is CC1CCCN1CCc1ccc(-c2ccc(C(O)CCO)cc2)cc1.
What is the InChIKey of 1-[4-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]phenyl]propane-1,3-diol?
The InChIKey is MHKMCKSZPWDCBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO2/c1-17-3-2-14-23(17)15-12-18-4-6-19(7-5-18)20-8-10-21(11-9-20)22(25)13-16-24/h4-11,17,22,24-25H,2-3,12-16H2,1H3.
What are the key properties of 1-[4-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]phenyl]propane-1,3-diol?
1-[4-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]phenyl]propane-1,3-diol has a molecular weight of 339.48 g/mol, XLogP of 3.80, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]phenyl]propane-1,3-diol is sourced from PubChem (CID 68750943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).