(2S)-1-[4-(4-fluorobutoxy)phenyl]-3-pyrrolidin-1-ylpropan-2-amine

C17H27FN2O — CID 70228716

IUPAC(2S)-1-[4-(4-fluorobutoxy)phenyl]-3-pyrrolidin-1-ylpropan-2-amine
SMILESN[C@@H](Cc1ccc(OCCCCF)cc1)CN1CCCC1
InChIInChI=1S/C17H27FN2O/c18-9-1-4-12-21-17-7-5-15(6-8-17)13-16(19)14-20-10-2-3-11-20/h5-8,16H,1-4,9-14,19H2/t16-/m0/s1
InChIKeyWEXHELQUBUPNLL-INIZCTEOSA-N
MW294.41 g/mol
LogP2.78
Rot. Bonds9

About (2S)-1-[4-(4-fluorobutoxy)phenyl]-3-pyrrolidin-1-ylpropan-2-amine

(2S)-1-[4-(4-fluorobutoxy)phenyl]-3-pyrrolidin-1-ylpropan-2-amine (PubChem CID 70228716) has the molecular formula C17H27FN2O and a molecular weight of 294.41 g/mol. Its IUPAC name is (2S)-1-[4-(4-fluorobutoxy)phenyl]-3-pyrrolidin-1-ylpropan-2-amine.

Molecular Properties

Compound Name(2S)-1-[4-(4-fluorobutoxy)phenyl]-3-pyrrolidin-1-ylpropan-2-amine
PubChem CID70228716
Molecular FormulaC17H27FN2O
Molecular Weight294.41 g/mol
Exact Mass294.21
IUPAC Name(2S)-1-[4-(4-fluorobutoxy)phenyl]-3-pyrrolidin-1-ylpropan-2-amine
SMILESN[C@@H](Cc1ccc(OCCCCF)cc1)CN1CCCC1
InChIInChI=1S/C17H27FN2O/c18-9-1-4-12-21-17-7-5-15(6-8-17)13-16(19)14-20-10-2-3-11-20/h5-8,16H,1-4,9-14,19H2/t16-/m0/s1
InChIKeyWEXHELQUBUPNLL-INIZCTEOSA-N
XLogP2.78
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.41
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[(2R)-2-amino-3-pyrrolidin-1-ylpropyl]benzonitrile
CID 129196836
1-(4-methylphenyl)-3-piperidin-1-ylpropan-2-amine
CID 82289895
1-(azepan-1-yl)-3-(4-tert-butylphenyl)propan-2-amine;dihydrochloride
CID 10155485
(2S)-2-amino-3-[4-(3-fluoropropoxy)phenyl]propanal
CID 118182183
1-[3-[4-(4-fluorobutoxy)phenyl]propyl]pyrrolidine;6-(4-methoxyphenyl)-6-oxohexanamide
CID 143865998
4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]butan-2-amine
CID 61493668
(2S)-2-amino-3-[4-(3-fluoropropoxy)phenyl]propanoic acid;hydrochloride
CID 118157791
1-[4-(aminomethyl)phenoxy]-3-pyrrolidin-1-ylpropan-2-ol
CID 43253320
1-[4-(3-fluoropropoxy)phenyl]propan-2-ol
CID 115495812
1-[8-[4-(piperidin-1-ylmethyl)phenoxy]octyl]piperidine
CID 46929919
1-[[4-(4-bromobutoxy)phenyl]methyl]piperidine
CID 25267143
2-(azepan-1-yl)-1-(4-propoxyphenyl)ethanamine
CID 16785820

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-(4-fluorobutoxy)phenyl]-3-pyrrolidin-1-ylpropan-2-amine?
The IUPAC name of (2S)-1-[4-(4-fluorobutoxy)phenyl]-3-pyrrolidin-1-ylpropan-2-amine (CID 70228716) is (2S)-1-[4-(4-fluorobutoxy)phenyl]-3-pyrrolidin-1-ylpropan-2-amine.
What is the SMILES notation for (2S)-1-[4-(4-fluorobutoxy)phenyl]-3-pyrrolidin-1-ylpropan-2-amine?
The canonical SMILES for (2S)-1-[4-(4-fluorobutoxy)phenyl]-3-pyrrolidin-1-ylpropan-2-amine is N[C@@H](Cc1ccc(OCCCCF)cc1)CN1CCCC1.
What is the InChIKey of (2S)-1-[4-(4-fluorobutoxy)phenyl]-3-pyrrolidin-1-ylpropan-2-amine?
The InChIKey is WEXHELQUBUPNLL-INIZCTEOSA-N. The full InChI is InChI=1S/C17H27FN2O/c18-9-1-4-12-21-17-7-5-15(6-8-17)13-16(19)14-20-10-2-3-11-20/h5-8,16H,1-4,9-14,19H2/t16-/m0/s1.
What are the key properties of (2S)-1-[4-(4-fluorobutoxy)phenyl]-3-pyrrolidin-1-ylpropan-2-amine?
(2S)-1-[4-(4-fluorobutoxy)phenyl]-3-pyrrolidin-1-ylpropan-2-amine has a molecular weight of 294.41 g/mol, XLogP of 2.78, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-(4-fluorobutoxy)phenyl]-3-pyrrolidin-1-ylpropan-2-amine is sourced from PubChem (CID 70228716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).