1-[2-(aminomethyl)piperidin-1-yl]-4-(4-fluorophenyl)butane-1,4-dione;hydrochloride

C16H22ClFN2O2 — CID 119468463

IUPAC1-[2-(aminomethyl)piperidin-1-yl]-4-(4-fluorophenyl)butane-1,4-dione;hydrochloride
SMILESCl.NCC1CCCCN1C(=O)CCC(=O)c1ccc(F)cc1
InChIInChI=1S/C16H21FN2O2.ClH/c17-13-6-4-12(5-7-13)15(20)8-9-16(21)19-10-2-1-3-14(19)11-18;/h4-7,14H,1-3,8-11,18H2;1H
InChIKeyMDHVFHRNHWXDRB-UHFFFAOYSA-N
MW328.81 g/mol
LogP2.55
Rot. Bonds5

About 1-[2-(aminomethyl)piperidin-1-yl]-4-(4-fluorophenyl)butane-1,4-dione;hydrochloride

1-[2-(aminomethyl)piperidin-1-yl]-4-(4-fluorophenyl)butane-1,4-dione;hydrochloride (PubChem CID 119468463) has the molecular formula C16H22ClFN2O2 and a molecular weight of 328.81 g/mol. Its IUPAC name is 1-[2-(aminomethyl)piperidin-1-yl]-4-(4-fluorophenyl)butane-1,4-dione;hydrochloride.

Molecular Properties

Compound Name1-[2-(aminomethyl)piperidin-1-yl]-4-(4-fluorophenyl)butane-1,4-dione;hydrochloride
PubChem CID119468463
Molecular FormulaC16H22ClFN2O2
Molecular Weight328.81 g/mol
Exact Mass328.14
IUPAC Name1-[2-(aminomethyl)piperidin-1-yl]-4-(4-fluorophenyl)butane-1,4-dione;hydrochloride
SMILESCl.NCC1CCCCN1C(=O)CCC(=O)c1ccc(F)cc1
InChIInChI=1S/C16H21FN2O2.ClH/c17-13-6-4-12(5-7-13)15(20)8-9-16(21)19-10-2-1-3-14(19)11-18;/h4-7,14H,1-3,8-11,18H2;1H
InChIKeyMDHVFHRNHWXDRB-UHFFFAOYSA-N
XLogP2.55
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.81
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(aminomethyl)pyrrolidin-1-yl]-4-(4-fluorophenyl)butane-1,4-dione
CID 119633314
1-[2-(aminomethyl)piperidin-1-yl]-4-(3,4-difluorophenyl)butane-1,4-dione
CID 119467509
3-amino-N-[[1-[4-(4-fluorophenyl)-4-oxobutanoyl]piperidin-2-yl]methyl]propanamide;hydrochloride
CID 120579536
[2-(aminomethyl)piperidin-1-yl]-(4-fluorophenyl)methanone
CID 55210990
1-[2-(aminomethyl)pyrrolidin-1-yl]-4-(4-ethylphenyl)butane-1,4-dione
CID 119632096
1-[2-(aminomethyl)pyrrolidin-1-yl]-4-[4-(2-methylpropyl)phenyl]butane-1,4-dione;hydrochloride
CID 119633025
1-(4-fluorophenyl)-4-[2-(methylaminomethyl)pyrrolidin-1-yl]butane-1,4-dione
CID 119650890
1-[2-(aminomethyl)pyrrolidin-1-yl]-4-(2,4-difluorophenyl)butane-1,4-dione
CID 119633981
N-[4-[2-(aminomethyl)pyrrolidin-1-yl]-4-oxobutyl]-4-fluorobenzamide
CID 119631800
1-[4-(4-fluorophenyl)-4-oxobutanoyl]-N-methylpiperidine-2-carboxamide
CID 91792309
1-[2-(aminomethyl)piperidin-1-yl]-3-(2-fluorophenoxy)propan-1-one;hydrochloride
CID 119467095
N-[4-[2-(aminomethyl)piperidin-1-yl]-4-oxobutyl]-4-fluoro-N-methylbenzenesulfonamide;hydrochloride
CID 119466785

Frequently Asked Questions

What is the IUPAC name of 1-[2-(aminomethyl)piperidin-1-yl]-4-(4-fluorophenyl)butane-1,4-dione;hydrochloride?
The IUPAC name of 1-[2-(aminomethyl)piperidin-1-yl]-4-(4-fluorophenyl)butane-1,4-dione;hydrochloride (CID 119468463) is 1-[2-(aminomethyl)piperidin-1-yl]-4-(4-fluorophenyl)butane-1,4-dione;hydrochloride.
What is the SMILES notation for 1-[2-(aminomethyl)piperidin-1-yl]-4-(4-fluorophenyl)butane-1,4-dione;hydrochloride?
The canonical SMILES for 1-[2-(aminomethyl)piperidin-1-yl]-4-(4-fluorophenyl)butane-1,4-dione;hydrochloride is Cl.NCC1CCCCN1C(=O)CCC(=O)c1ccc(F)cc1.
What is the InChIKey of 1-[2-(aminomethyl)piperidin-1-yl]-4-(4-fluorophenyl)butane-1,4-dione;hydrochloride?
The InChIKey is MDHVFHRNHWXDRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN2O2.ClH/c17-13-6-4-12(5-7-13)15(20)8-9-16(21)19-10-2-1-3-14(19)11-18;/h4-7,14H,1-3,8-11,18H2;1H.
What are the key properties of 1-[2-(aminomethyl)piperidin-1-yl]-4-(4-fluorophenyl)butane-1,4-dione;hydrochloride?
1-[2-(aminomethyl)piperidin-1-yl]-4-(4-fluorophenyl)butane-1,4-dione;hydrochloride has a molecular weight of 328.81 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-[2-(aminomethyl)piperidin-1-yl]-4-(4-fluorophenyl)butane-1,4-dione;hydrochloride is sourced from PubChem (CID 119468463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).