1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-4-(2,4-difluorophenyl)butane-1,4-dione;hydrochloride

C16H21ClF2N2O2 — CID 120808492

IUPAC1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-4-(2,4-difluorophenyl)butane-1,4-dione;hydrochloride
SMILESCC1(CN)CCN(C(=O)CCC(=O)c2ccc(F)cc2F)C1.Cl
InChIInChI=1S/C16H20F2N2O2.ClH/c1-16(9-19)6-7-20(10-16)15(22)5-4-14(21)12-3-2-11(17)8-13(12)18;/h2-3,8H,4-7,9-10,19H2,1H3;1H
InChIKeyFJCTVSSLGJWGEZ-UHFFFAOYSA-N
MW346.81 g/mol
LogP2.55
Rot. Bonds5

About 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-4-(2,4-difluorophenyl)butane-1,4-dione;hydrochloride

1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-4-(2,4-difluorophenyl)butane-1,4-dione;hydrochloride (PubChem CID 120808492) has the molecular formula C16H21ClF2N2O2 and a molecular weight of 346.81 g/mol. Its IUPAC name is 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-4-(2,4-difluorophenyl)butane-1,4-dione;hydrochloride.

Molecular Properties

Compound Name1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-4-(2,4-difluorophenyl)butane-1,4-dione;hydrochloride
PubChem CID120808492
Molecular FormulaC16H21ClF2N2O2
Molecular Weight346.81 g/mol
Exact Mass346.13
IUPAC Name1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-4-(2,4-difluorophenyl)butane-1,4-dione;hydrochloride
SMILESCC1(CN)CCN(C(=O)CCC(=O)c2ccc(F)cc2F)C1.Cl
InChIInChI=1S/C16H20F2N2O2.ClH/c1-16(9-19)6-7-20(10-16)15(22)5-4-14(21)12-3-2-11(17)8-13(12)18;/h2-3,8H,4-7,9-10,19H2,1H3;1H
InChIKeyFJCTVSSLGJWGEZ-UHFFFAOYSA-N
XLogP2.55
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.81
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-4-(2,5-dimethylthiophen-3-yl)butane-1,4-dione;hydrochloride
CID 120805038
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(2,4-difluorophenoxy)ethanone
CID 120807557
N-[3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-oxopropyl]-2-bromo-5-fluorobenzamide;hydrochloride
CID 120807548
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(2-fluoro-4-methylphenyl)methanone;hydrochloride
CID 120805698
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(5-fluoro-2-iodophenyl)methanone;hydrochloride
CID 120806444
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-4-(4-propylphenyl)butane-1,4-dione;hydrochloride
CID 120809468
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(2-chloro-4-fluorophenoxy)ethanone;hydrochloride
CID 120806708
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(3,4-difluorophenyl)ethanone
CID 120809329
1-(1,4-diazepan-1-yl)-4-(2,4-difluorophenyl)butane-1,4-dione;hydrochloride
CID 119417912
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(4-fluorophenyl)methanone
CID 120804363
1-(2,4-difluorophenyl)-4-(3-methylpiperazin-1-yl)butane-1,4-dione;hydrochloride
CID 119580039
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-(2-fluorophenyl)sulfanylpropan-1-one
CID 120807569

Frequently Asked Questions

What is the IUPAC name of 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-4-(2,4-difluorophenyl)butane-1,4-dione;hydrochloride?
The IUPAC name of 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-4-(2,4-difluorophenyl)butane-1,4-dione;hydrochloride (CID 120808492) is 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-4-(2,4-difluorophenyl)butane-1,4-dione;hydrochloride.
What is the SMILES notation for 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-4-(2,4-difluorophenyl)butane-1,4-dione;hydrochloride?
The canonical SMILES for 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-4-(2,4-difluorophenyl)butane-1,4-dione;hydrochloride is CC1(CN)CCN(C(=O)CCC(=O)c2ccc(F)cc2F)C1.Cl.
What is the InChIKey of 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-4-(2,4-difluorophenyl)butane-1,4-dione;hydrochloride?
The InChIKey is FJCTVSSLGJWGEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F2N2O2.ClH/c1-16(9-19)6-7-20(10-16)15(22)5-4-14(21)12-3-2-11(17)8-13(12)18;/h2-3,8H,4-7,9-10,19H2,1H3;1H.
What are the key properties of 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-4-(2,4-difluorophenyl)butane-1,4-dione;hydrochloride?
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-4-(2,4-difluorophenyl)butane-1,4-dione;hydrochloride has a molecular weight of 346.81 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-4-(2,4-difluorophenyl)butane-1,4-dione;hydrochloride is sourced from PubChem (CID 120808492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).