3-[1-[2-chloro-4-(hydroxymethyl)phenyl]pyrrolidin-2-yl]propan-1-ol

C14H20ClNO2 — CID 81152031

IUPAC3-[1-[2-chloro-4-(hydroxymethyl)phenyl]pyrrolidin-2-yl]propan-1-ol
SMILESOCCCC1CCCN1c1ccc(CO)cc1Cl
InChIInChI=1S/C14H20ClNO2/c15-13-9-11(10-18)5-6-14(13)16-7-1-3-12(16)4-2-8-17/h5-6,9,12,17-18H,1-4,7-8,10H2
InChIKeyADBQWEJYYTWDNJ-UHFFFAOYSA-N
MW269.77 g/mol
LogP2.57
Rot. Bonds5

About 3-[1-[2-chloro-4-(hydroxymethyl)phenyl]pyrrolidin-2-yl]propan-1-ol

3-[1-[2-chloro-4-(hydroxymethyl)phenyl]pyrrolidin-2-yl]propan-1-ol (PubChem CID 81152031) has the molecular formula C14H20ClNO2 and a molecular weight of 269.77 g/mol. Its IUPAC name is 3-[1-[2-chloro-4-(hydroxymethyl)phenyl]pyrrolidin-2-yl]propan-1-ol.

Molecular Properties

Compound Name3-[1-[2-chloro-4-(hydroxymethyl)phenyl]pyrrolidin-2-yl]propan-1-ol
PubChem CID81152031
Molecular FormulaC14H20ClNO2
Molecular Weight269.77 g/mol
Exact Mass269.12
IUPAC Name3-[1-[2-chloro-4-(hydroxymethyl)phenyl]pyrrolidin-2-yl]propan-1-ol
SMILESOCCCC1CCCN1c1ccc(CO)cc1Cl
InChIInChI=1S/C14H20ClNO2/c15-13-9-11(10-18)5-6-14(13)16-7-1-3-12(16)4-2-8-17/h5-6,9,12,17-18H,1-4,7-8,10H2
InChIKeyADBQWEJYYTWDNJ-UHFFFAOYSA-N
XLogP2.57
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.77
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

3-[1-[2-chloro-4-[(cyclopropylamino)methyl]phenyl]pyrrolidin-2-yl]propan-1-ol
CID 81142985
3-[1-[2-chloro-4-(ethylaminomethyl)phenyl]pyrrolidin-2-yl]propan-1-ol
CID 81148737
3-[1-[4-bromo-2-(hydroxymethyl)phenyl]pyrrolidin-2-yl]propan-1-ol
CID 114061400
1-[2-chloro-4-(hydroxymethyl)phenyl]-N-methylpyrrolidine-2-carboxamide
CID 81151277
3-[1-[4-chloro-2-(propylaminomethyl)phenyl]pyrrolidin-2-yl]propan-1-ol
CID 114850672
2-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-5-methylbenzoic acid
CID 55082983
2-[1-(3,4-dichlorophenyl)pyrrolidin-2-yl]ethanol
CID 117028575
3-[1-(6-chloropyridazin-3-yl)pyrrolidin-2-yl]propan-1-ol
CID 62468492
3-fluoro-4-[2-(3-hydroxypropyl)pyrrolidin-1-yl]benzenecarbothioamide
CID 55076130
3-[1-[4-fluoro-2-(1-hydroxyethyl)phenyl]pyrrolidin-2-yl]propan-1-ol
CID 55076409
[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]methanol
CID 81152536
3-[1-(2-bromo-4-nitrophenyl)pyrrolidin-2-yl]propan-1-ol
CID 62468134

Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-chloro-4-(hydroxymethyl)phenyl]pyrrolidin-2-yl]propan-1-ol?
The IUPAC name of 3-[1-[2-chloro-4-(hydroxymethyl)phenyl]pyrrolidin-2-yl]propan-1-ol (CID 81152031) is 3-[1-[2-chloro-4-(hydroxymethyl)phenyl]pyrrolidin-2-yl]propan-1-ol.
What is the SMILES notation for 3-[1-[2-chloro-4-(hydroxymethyl)phenyl]pyrrolidin-2-yl]propan-1-ol?
The canonical SMILES for 3-[1-[2-chloro-4-(hydroxymethyl)phenyl]pyrrolidin-2-yl]propan-1-ol is OCCCC1CCCN1c1ccc(CO)cc1Cl.
What is the InChIKey of 3-[1-[2-chloro-4-(hydroxymethyl)phenyl]pyrrolidin-2-yl]propan-1-ol?
The InChIKey is ADBQWEJYYTWDNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNO2/c15-13-9-11(10-18)5-6-14(13)16-7-1-3-12(16)4-2-8-17/h5-6,9,12,17-18H,1-4,7-8,10H2.
What are the key properties of 3-[1-[2-chloro-4-(hydroxymethyl)phenyl]pyrrolidin-2-yl]propan-1-ol?
3-[1-[2-chloro-4-(hydroxymethyl)phenyl]pyrrolidin-2-yl]propan-1-ol has a molecular weight of 269.77 g/mol, XLogP of 2.57, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-chloro-4-(hydroxymethyl)phenyl]pyrrolidin-2-yl]propan-1-ol is sourced from PubChem (CID 81152031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).