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

C16H25ClN2O — CID 81148737

IUPAC3-[1-[2-chloro-4-(ethylaminomethyl)phenyl]pyrrolidin-2-yl]propan-1-ol
SMILESCCNCc1ccc(N2CCCC2CCCO)c(Cl)c1
InChIInChI=1S/C16H25ClN2O/c1-2-18-12-13-7-8-16(15(17)11-13)19-9-3-5-14(19)6-4-10-20/h7-8,11,14,18,20H,2-6,9-10,12H2,1H3
InChIKeyWIHKXCGFRFEUBD-UHFFFAOYSA-N
MW296.84 g/mol
LogP3.19
Rot. Bonds7

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

3-[1-[2-chloro-4-(ethylaminomethyl)phenyl]pyrrolidin-2-yl]propan-1-ol (PubChem CID 81148737) has the molecular formula C16H25ClN2O and a molecular weight of 296.84 g/mol. Its IUPAC name is 3-[1-[2-chloro-4-(ethylaminomethyl)phenyl]pyrrolidin-2-yl]propan-1-ol.

Molecular Properties

Compound Name3-[1-[2-chloro-4-(ethylaminomethyl)phenyl]pyrrolidin-2-yl]propan-1-ol
PubChem CID81148737
Molecular FormulaC16H25ClN2O
Molecular Weight296.84 g/mol
Exact Mass296.17
IUPAC Name3-[1-[2-chloro-4-(ethylaminomethyl)phenyl]pyrrolidin-2-yl]propan-1-ol
SMILESCCNCc1ccc(N2CCCC2CCCO)c(Cl)c1
InChIInChI=1S/C16H25ClN2O/c1-2-18-12-13-7-8-16(15(17)11-13)19-9-3-5-14(19)6-4-10-20/h7-8,11,14,18,20H,2-6,9-10,12H2,1H3
InChIKeyWIHKXCGFRFEUBD-UHFFFAOYSA-N
XLogP3.19
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.84
LogP ≤ 53.19
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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Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-chloro-4-(ethylaminomethyl)phenyl]pyrrolidin-2-yl]propan-1-ol?
The IUPAC name of 3-[1-[2-chloro-4-(ethylaminomethyl)phenyl]pyrrolidin-2-yl]propan-1-ol (CID 81148737) is 3-[1-[2-chloro-4-(ethylaminomethyl)phenyl]pyrrolidin-2-yl]propan-1-ol.
What is the SMILES notation for 3-[1-[2-chloro-4-(ethylaminomethyl)phenyl]pyrrolidin-2-yl]propan-1-ol?
The canonical SMILES for 3-[1-[2-chloro-4-(ethylaminomethyl)phenyl]pyrrolidin-2-yl]propan-1-ol is CCNCc1ccc(N2CCCC2CCCO)c(Cl)c1.
What is the InChIKey of 3-[1-[2-chloro-4-(ethylaminomethyl)phenyl]pyrrolidin-2-yl]propan-1-ol?
The InChIKey is WIHKXCGFRFEUBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25ClN2O/c1-2-18-12-13-7-8-16(15(17)11-13)19-9-3-5-14(19)6-4-10-20/h7-8,11,14,18,20H,2-6,9-10,12H2,1H3.
What are the key properties of 3-[1-[2-chloro-4-(ethylaminomethyl)phenyl]pyrrolidin-2-yl]propan-1-ol?
3-[1-[2-chloro-4-(ethylaminomethyl)phenyl]pyrrolidin-2-yl]propan-1-ol has a molecular weight of 296.84 g/mol, XLogP of 3.19, 7 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-(ethylaminomethyl)phenyl]pyrrolidin-2-yl]propan-1-ol is sourced from PubChem (CID 81148737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).