(3S)-1-[(4-ethoxy-3-fluorophenyl)methyl]pyrrolidin-3-amine

C13H19FN2O — CID 120836290

IUPAC(3S)-1-[(4-ethoxy-3-fluorophenyl)methyl]pyrrolidin-3-amine
SMILESCCOc1ccc(CN2CC[C@H](N)C2)cc1F
InChIInChI=1S/C13H19FN2O/c1-2-17-13-4-3-10(7-12(13)14)8-16-6-5-11(15)9-16/h3-4,7,11H,2,5-6,8-9,15H2,1H3/t11-/m0/s1
InChIKeyHUSDHRVQDMZKSJ-NSHDSACASA-N
MW238.31 g/mol
LogP1.76
Rot. Bonds4

About (3S)-1-[(4-ethoxy-3-fluorophenyl)methyl]pyrrolidin-3-amine

(3S)-1-[(4-ethoxy-3-fluorophenyl)methyl]pyrrolidin-3-amine (PubChem CID 120836290) has the molecular formula C13H19FN2O and a molecular weight of 238.31 g/mol. Its IUPAC name is (3S)-1-[(4-ethoxy-3-fluorophenyl)methyl]pyrrolidin-3-amine.

Molecular Properties

Compound Name(3S)-1-[(4-ethoxy-3-fluorophenyl)methyl]pyrrolidin-3-amine
PubChem CID120836290
Molecular FormulaC13H19FN2O
Molecular Weight238.31 g/mol
Exact Mass238.15
IUPAC Name(3S)-1-[(4-ethoxy-3-fluorophenyl)methyl]pyrrolidin-3-amine
SMILESCCOc1ccc(CN2CC[C@H](N)C2)cc1F
InChIInChI=1S/C13H19FN2O/c1-2-17-13-4-3-10(7-12(13)14)8-16-6-5-11(15)9-16/h3-4,7,11H,2,5-6,8-9,15H2,1H3/t11-/m0/s1
InChIKeyHUSDHRVQDMZKSJ-NSHDSACASA-N
XLogP1.76
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.31
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[1-[(4-ethoxy-3-fluorophenyl)methyl]pyrrolidin-3-yl]methanamine
CID 120837699
1-[1-[(4-ethoxy-3-fluorophenyl)methyl]pyrrolidin-3-yl]ethanamine
CID 120843364
1-[(4-ethoxy-3-fluorophenyl)methyl]-N-methylpyrrolidin-3-amine;hydrochloride
CID 120834084
[4-[(4-ethoxy-3-fluorophenyl)methyl]morpholin-2-yl]methanamine
CID 120844436
(3S)-1-[(4-ethoxyphenyl)methyl]pyrrolidin-3-amine
CID 94339773
(3R)-1-[(4-ethoxyphenyl)methyl]pyrrolidin-3-amine
CID 68965269
2-[1-[(4-ethoxy-3-fluorophenyl)methyl]piperidin-4-yl]-N-methylethanamine;hydrochloride
CID 120843504
(3S)-1-[(5-chloro-2-ethoxyphenyl)methyl]pyrrolidin-3-amine;hydrochloride
CID 171624938
(3R)-1-[(3-bromo-4-methoxyphenyl)methyl]pyrrolidin-3-amine
CID 115301915
1-[(3-ethoxy-4-methylphenyl)methyl]piperidin-4-amine
CID 68821598
(3S)-1-[(3-methoxy-4-methylphenyl)methyl]pyrrolidin-3-amine
CID 120836214
5-[[(3R)-3-aminopyrrolidin-1-yl]methyl]-2-fluorobenzonitrile
CID 107883133

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(4-ethoxy-3-fluorophenyl)methyl]pyrrolidin-3-amine?
The IUPAC name of (3S)-1-[(4-ethoxy-3-fluorophenyl)methyl]pyrrolidin-3-amine (CID 120836290) is (3S)-1-[(4-ethoxy-3-fluorophenyl)methyl]pyrrolidin-3-amine.
What is the SMILES notation for (3S)-1-[(4-ethoxy-3-fluorophenyl)methyl]pyrrolidin-3-amine?
The canonical SMILES for (3S)-1-[(4-ethoxy-3-fluorophenyl)methyl]pyrrolidin-3-amine is CCOc1ccc(CN2CC[C@H](N)C2)cc1F.
What is the InChIKey of (3S)-1-[(4-ethoxy-3-fluorophenyl)methyl]pyrrolidin-3-amine?
The InChIKey is HUSDHRVQDMZKSJ-NSHDSACASA-N. The full InChI is InChI=1S/C13H19FN2O/c1-2-17-13-4-3-10(7-12(13)14)8-16-6-5-11(15)9-16/h3-4,7,11H,2,5-6,8-9,15H2,1H3/t11-/m0/s1.
What are the key properties of (3S)-1-[(4-ethoxy-3-fluorophenyl)methyl]pyrrolidin-3-amine?
(3S)-1-[(4-ethoxy-3-fluorophenyl)methyl]pyrrolidin-3-amine has a molecular weight of 238.31 g/mol, XLogP of 1.76, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(4-ethoxy-3-fluorophenyl)methyl]pyrrolidin-3-amine is sourced from PubChem (CID 120836290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).