1-[(4-ethoxy-3-fluorophenyl)methyl]-N-methylpyrrolidin-3-amine;hydrochloride

C14H22ClFN2O — CID 120834084

IUPAC1-[(4-ethoxy-3-fluorophenyl)methyl]-N-methylpyrrolidin-3-amine;hydrochloride
SMILESCCOc1ccc(CN2CCC(NC)C2)cc1F.Cl
InChIInChI=1S/C14H21FN2O.ClH/c1-3-18-14-5-4-11(8-13(14)15)9-17-7-6-12(10-17)16-2;/h4-5,8,12,16H,3,6-7,9-10H2,1-2H3;1H
InChIKeyKFTGETLVRNFFJS-UHFFFAOYSA-N
MW288.79 g/mol
LogP2.44
Rot. Bonds5

About 1-[(4-ethoxy-3-fluorophenyl)methyl]-N-methylpyrrolidin-3-amine;hydrochloride

1-[(4-ethoxy-3-fluorophenyl)methyl]-N-methylpyrrolidin-3-amine;hydrochloride (PubChem CID 120834084) has the molecular formula C14H22ClFN2O and a molecular weight of 288.79 g/mol. Its IUPAC name is 1-[(4-ethoxy-3-fluorophenyl)methyl]-N-methylpyrrolidin-3-amine;hydrochloride.

Molecular Properties

Compound Name1-[(4-ethoxy-3-fluorophenyl)methyl]-N-methylpyrrolidin-3-amine;hydrochloride
PubChem CID120834084
Molecular FormulaC14H22ClFN2O
Molecular Weight288.79 g/mol
Exact Mass288.14
IUPAC Name1-[(4-ethoxy-3-fluorophenyl)methyl]-N-methylpyrrolidin-3-amine;hydrochloride
SMILESCCOc1ccc(CN2CCC(NC)C2)cc1F.Cl
InChIInChI=1S/C14H21FN2O.ClH/c1-3-18-14-5-4-11(8-13(14)15)9-17-7-6-12(10-17)16-2;/h4-5,8,12,16H,3,6-7,9-10H2,1-2H3;1H
InChIKeyKFTGETLVRNFFJS-UHFFFAOYSA-N
XLogP2.44
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.79
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-1-[(4-ethoxy-3-fluorophenyl)methyl]pyrrolidin-3-amine
CID 120836290
[1-[(4-ethoxy-3-fluorophenyl)methyl]pyrrolidin-3-yl]methanamine
CID 120837699
2-[1-[(4-ethoxy-3-fluorophenyl)methyl]piperidin-4-yl]-N-methylethanamine;hydrochloride
CID 120843504
1-[1-[(4-ethoxy-3-fluorophenyl)methyl]pyrrolidin-3-yl]ethanamine
CID 120843364
N,1-bis[(3,4-diethoxyphenyl)methyl]pyrrolidin-3-amine
CID 18914019
[4-[(4-ethoxy-3-fluorophenyl)methyl]morpholin-2-yl]methanamine
CID 120844436
1-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-N-methylpyrrolidin-3-amine
CID 115299969
4-ethoxy-N-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]-3-methoxybenzamide
CID 55959016
N-methyl-1-[(4-propoxyphenyl)methyl]pyrrolidin-3-amine
CID 115299984
1-[(4-aminophenyl)methyl]-N-methylpyrrolidin-3-amine
CID 126490088
1-[[4-(difluoromethyl)phenyl]methyl]-N-methylpyrrolidin-3-amine;hydrochloride
CID 120834027
3-chloro-1-[(3-fluoro-4-methoxyphenyl)methyl]pyrrolidine
CID 63388157

Frequently Asked Questions

What is the IUPAC name of 1-[(4-ethoxy-3-fluorophenyl)methyl]-N-methylpyrrolidin-3-amine;hydrochloride?
The IUPAC name of 1-[(4-ethoxy-3-fluorophenyl)methyl]-N-methylpyrrolidin-3-amine;hydrochloride (CID 120834084) is 1-[(4-ethoxy-3-fluorophenyl)methyl]-N-methylpyrrolidin-3-amine;hydrochloride.
What is the SMILES notation for 1-[(4-ethoxy-3-fluorophenyl)methyl]-N-methylpyrrolidin-3-amine;hydrochloride?
The canonical SMILES for 1-[(4-ethoxy-3-fluorophenyl)methyl]-N-methylpyrrolidin-3-amine;hydrochloride is CCOc1ccc(CN2CCC(NC)C2)cc1F.Cl.
What is the InChIKey of 1-[(4-ethoxy-3-fluorophenyl)methyl]-N-methylpyrrolidin-3-amine;hydrochloride?
The InChIKey is KFTGETLVRNFFJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21FN2O.ClH/c1-3-18-14-5-4-11(8-13(14)15)9-17-7-6-12(10-17)16-2;/h4-5,8,12,16H,3,6-7,9-10H2,1-2H3;1H.
What are the key properties of 1-[(4-ethoxy-3-fluorophenyl)methyl]-N-methylpyrrolidin-3-amine;hydrochloride?
1-[(4-ethoxy-3-fluorophenyl)methyl]-N-methylpyrrolidin-3-amine;hydrochloride has a molecular weight of 288.79 g/mol, XLogP of 2.44, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-ethoxy-3-fluorophenyl)methyl]-N-methylpyrrolidin-3-amine;hydrochloride is sourced from PubChem (CID 120834084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).