2-[1-[2-[(tert-butylamino)methyl]-4-fluorophenyl]pyrrolidin-3-yl]ethanol

C17H27FN2O — CID 114798666

IUPAC2-[1-[2-[(tert-butylamino)methyl]-4-fluorophenyl]pyrrolidin-3-yl]ethanol
SMILESCC(C)(C)NCc1cc(F)ccc1N1CCC(CCO)C1
InChIInChI=1S/C17H27FN2O/c1-17(2,3)19-11-14-10-15(18)4-5-16(14)20-8-6-13(12-20)7-9-21/h4-5,10,13,19,21H,6-9,11-12H2,1-3H3
InChIKeyBANCMRSHTFZQLC-UHFFFAOYSA-N
MW294.41 g/mol
LogP2.92
Rot. Bonds5

About 2-[1-[2-[(tert-butylamino)methyl]-4-fluorophenyl]pyrrolidin-3-yl]ethanol

2-[1-[2-[(tert-butylamino)methyl]-4-fluorophenyl]pyrrolidin-3-yl]ethanol (PubChem CID 114798666) has the molecular formula C17H27FN2O and a molecular weight of 294.41 g/mol. Its IUPAC name is 2-[1-[2-[(tert-butylamino)methyl]-4-fluorophenyl]pyrrolidin-3-yl]ethanol.

Molecular Properties

Compound Name2-[1-[2-[(tert-butylamino)methyl]-4-fluorophenyl]pyrrolidin-3-yl]ethanol
PubChem CID114798666
Molecular FormulaC17H27FN2O
Molecular Weight294.41 g/mol
Exact Mass294.21
IUPAC Name2-[1-[2-[(tert-butylamino)methyl]-4-fluorophenyl]pyrrolidin-3-yl]ethanol
SMILESCC(C)(C)NCc1cc(F)ccc1N1CCC(CCO)C1
InChIInChI=1S/C17H27FN2O/c1-17(2,3)19-11-14-10-15(18)4-5-16(14)20-8-6-13(12-20)7-9-21/h4-5,10,13,19,21H,6-9,11-12H2,1-3H3
InChIKeyBANCMRSHTFZQLC-UHFFFAOYSA-N
XLogP2.92
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.41
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[2-(4-ethylpiperidin-1-yl)-5-fluorophenyl]methyl]-2-methylpropan-2-amine
CID 63060090
2-[1-[4-[(tert-butylamino)methyl]-2-chlorophenyl]pyrrolidin-3-yl]ethanol
CID 114798673
[1-[4-fluoro-2-[(propan-2-ylamino)methyl]phenyl]pyrrolidin-3-yl]methanol
CID 112626558
1-[2-(3-ethylpyrrolidin-1-yl)-5-fluorophenyl]-N-methylmethanamine
CID 113418178
[1-[2-[(tert-butylamino)methyl]-4-chlorophenyl]piperidin-4-yl]methanol
CID 114847855
N-[[1-(2-bromo-4-fluorophenyl)pyrrolidin-3-yl]methyl]-2-methylpropan-2-amine
CID 62512249
N-[[5-fluoro-2-(2-methylpiperidin-1-yl)phenyl]methyl]-2-methylpropan-2-amine
CID 63059252
2-[1-[5-[(tert-butylamino)methyl]-3-methyl-2-pyridinyl]pyrrolidin-3-yl]ethanol
CID 114798609
2-[1-(4-amino-2-fluorophenyl)pyrrolidin-3-yl]ethanol
CID 114796888
2-[1-(4-chloro-2-methylphenyl)pyrrolidin-3-yl]ethanol
CID 117028465
4-[2-[(tert-butylamino)methyl]-4-fluorophenyl]piperazin-2-one
CID 63059984
1-[5-fluoro-2-[3-(2-hydroxyethyl)piperidin-1-yl]phenyl]ethanol
CID 107227955

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-[(tert-butylamino)methyl]-4-fluorophenyl]pyrrolidin-3-yl]ethanol?
The IUPAC name of 2-[1-[2-[(tert-butylamino)methyl]-4-fluorophenyl]pyrrolidin-3-yl]ethanol (CID 114798666) is 2-[1-[2-[(tert-butylamino)methyl]-4-fluorophenyl]pyrrolidin-3-yl]ethanol.
What is the SMILES notation for 2-[1-[2-[(tert-butylamino)methyl]-4-fluorophenyl]pyrrolidin-3-yl]ethanol?
The canonical SMILES for 2-[1-[2-[(tert-butylamino)methyl]-4-fluorophenyl]pyrrolidin-3-yl]ethanol is CC(C)(C)NCc1cc(F)ccc1N1CCC(CCO)C1.
What is the InChIKey of 2-[1-[2-[(tert-butylamino)methyl]-4-fluorophenyl]pyrrolidin-3-yl]ethanol?
The InChIKey is BANCMRSHTFZQLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27FN2O/c1-17(2,3)19-11-14-10-15(18)4-5-16(14)20-8-6-13(12-20)7-9-21/h4-5,10,13,19,21H,6-9,11-12H2,1-3H3.
What are the key properties of 2-[1-[2-[(tert-butylamino)methyl]-4-fluorophenyl]pyrrolidin-3-yl]ethanol?
2-[1-[2-[(tert-butylamino)methyl]-4-fluorophenyl]pyrrolidin-3-yl]ethanol has a molecular weight of 294.41 g/mol, XLogP of 2.92, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-[(tert-butylamino)methyl]-4-fluorophenyl]pyrrolidin-3-yl]ethanol is sourced from PubChem (CID 114798666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).