1-[3-(3-chlorophenyl)pyrrolidin-1-yl]-3-[4-(methylamino)phenoxy]propan-2-ol

C20H25ClN2O2 — CID 164906480

IUPAC1-[3-(3-chlorophenyl)pyrrolidin-1-yl]-3-[4-(methylamino)phenoxy]propan-2-ol
SMILESCNc1ccc(OCC(O)CN2CCC(c3cccc(Cl)c3)C2)cc1
InChIInChI=1S/C20H25ClN2O2/c1-22-18-5-7-20(8-6-18)25-14-19(24)13-23-10-9-16(12-23)15-3-2-4-17(21)11-15/h2-8,11,16,19,22,24H,9-10,12-14H2,1H3
InChIKeyCBRCHBHDQQYEIQ-UHFFFAOYSA-N
MW360.89 g/mol
LogP3.61
Rot. Bonds7

About 1-[3-(3-chlorophenyl)pyrrolidin-1-yl]-3-[4-(methylamino)phenoxy]propan-2-ol

1-[3-(3-chlorophenyl)pyrrolidin-1-yl]-3-[4-(methylamino)phenoxy]propan-2-ol (PubChem CID 164906480) has the molecular formula C20H25ClN2O2 and a molecular weight of 360.89 g/mol. Its IUPAC name is 1-[3-(3-chlorophenyl)pyrrolidin-1-yl]-3-[4-(methylamino)phenoxy]propan-2-ol.

Molecular Properties

Compound Name1-[3-(3-chlorophenyl)pyrrolidin-1-yl]-3-[4-(methylamino)phenoxy]propan-2-ol
PubChem CID164906480
Molecular FormulaC20H25ClN2O2
Molecular Weight360.89 g/mol
Exact Mass360.16
IUPAC Name1-[3-(3-chlorophenyl)pyrrolidin-1-yl]-3-[4-(methylamino)phenoxy]propan-2-ol
SMILESCNc1ccc(OCC(O)CN2CCC(c3cccc(Cl)c3)C2)cc1
InChIInChI=1S/C20H25ClN2O2/c1-22-18-5-7-20(8-6-18)25-14-19(24)13-23-10-9-16(12-23)15-3-2-4-17(21)11-15/h2-8,11,16,19,22,24H,9-10,12-14H2,1H3
InChIKeyCBRCHBHDQQYEIQ-UHFFFAOYSA-N
XLogP3.61
TPSA44.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.89
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

4-[3-[3-(3-chlorophenyl)pyrrolidin-1-yl]propoxy]-N-methylaniline;ethane
CID 164906429
4-[(2R)-2-hydroxy-3-[(3S)-3-phenylpyrrolidin-1-yl]propoxy]benzonitrile
CID 100851303
N-[4-[(2R)-3-[2-(3-chlorophenyl)morpholin-4-yl]-2-hydroxypropoxy]phenyl]-N-methylmethanesulfonamide
CID 164906477
N-[4-[(2R)-2-hydroxy-3-(4-phenylpiperidin-1-yl)propoxy]phenyl]methanesulfonamide
CID 97013591
1-(4-chlorophenoxy)-3-[4-(2-methoxyphenyl)piperidin-1-yl]propan-2-ol
CID 74227411
1-[3-(4-chlorophenoxy)-2-hydroxypropyl]-N-methylpiperidine-3-carboxamide
CID 111113624
(2R)-1-naphthalen-1-yloxy-3-[(3S)-3-phenylpyrrolidin-1-yl]propan-2-ol
CID 100856123
(2R)-1-[(2-methylpropan-2-yl)oxy]-3-[(3R)-3-phenylpyrrolidin-1-yl]propan-2-ol
CID 94824860
N-[4-[2-hydroxy-3-(4-methylpiperidin-1-yl)propoxy]phenyl]acetamide
CID 2962057
1-[3-(4-chlorophenoxy)pyrrolidin-1-yl]-3-(4-fluorophenoxy)propan-2-ol
CID 141041922
(2S)-1-(4-chlorophenoxy)-3-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]propan-2-ol
CID 53464119
1-(4-chlorophenoxy)-3-(4-cyclopentylpiperazin-1-yl)propan-2-ol
CID 110887687

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-chlorophenyl)pyrrolidin-1-yl]-3-[4-(methylamino)phenoxy]propan-2-ol?
The IUPAC name of 1-[3-(3-chlorophenyl)pyrrolidin-1-yl]-3-[4-(methylamino)phenoxy]propan-2-ol (CID 164906480) is 1-[3-(3-chlorophenyl)pyrrolidin-1-yl]-3-[4-(methylamino)phenoxy]propan-2-ol.
What is the SMILES notation for 1-[3-(3-chlorophenyl)pyrrolidin-1-yl]-3-[4-(methylamino)phenoxy]propan-2-ol?
The canonical SMILES for 1-[3-(3-chlorophenyl)pyrrolidin-1-yl]-3-[4-(methylamino)phenoxy]propan-2-ol is CNc1ccc(OCC(O)CN2CCC(c3cccc(Cl)c3)C2)cc1.
What is the InChIKey of 1-[3-(3-chlorophenyl)pyrrolidin-1-yl]-3-[4-(methylamino)phenoxy]propan-2-ol?
The InChIKey is CBRCHBHDQQYEIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN2O2/c1-22-18-5-7-20(8-6-18)25-14-19(24)13-23-10-9-16(12-23)15-3-2-4-17(21)11-15/h2-8,11,16,19,22,24H,9-10,12-14H2,1H3.
What are the key properties of 1-[3-(3-chlorophenyl)pyrrolidin-1-yl]-3-[4-(methylamino)phenoxy]propan-2-ol?
1-[3-(3-chlorophenyl)pyrrolidin-1-yl]-3-[4-(methylamino)phenoxy]propan-2-ol has a molecular weight of 360.89 g/mol, XLogP of 3.61, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-chlorophenyl)pyrrolidin-1-yl]-3-[4-(methylamino)phenoxy]propan-2-ol is sourced from PubChem (CID 164906480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).