[3-(1-aminoethyl)piperidin-1-yl]-[2-fluoro-4-(4-methylphenyl)phenyl]methanone;hydrochloride

C21H26ClFN2O — CID 119593064

IUPAC[3-(1-aminoethyl)piperidin-1-yl]-[2-fluoro-4-(4-methylphenyl)phenyl]methanone;hydrochloride
SMILESCc1ccc(-c2ccc(C(=O)N3CCCC(C(C)N)C3)c(F)c2)cc1.Cl
InChIInChI=1S/C21H25FN2O.ClH/c1-14-5-7-16(8-6-14)17-9-10-19(20(22)12-17)21(25)24-11-3-4-18(13-24)15(2)23;/h5-10,12,15,18H,3-4,11,13,23H2,1-2H3;1H
InChIKeyDNDWBFHLOBNRCY-UHFFFAOYSA-N
MW376.90 g/mol
LogP4.42
Rot. Bonds3

About [3-(1-aminoethyl)piperidin-1-yl]-[2-fluoro-4-(4-methylphenyl)phenyl]methanone;hydrochloride

[3-(1-aminoethyl)piperidin-1-yl]-[2-fluoro-4-(4-methylphenyl)phenyl]methanone;hydrochloride (PubChem CID 119593064) has the molecular formula C21H26ClFN2O and a molecular weight of 376.90 g/mol. Its IUPAC name is [3-(1-aminoethyl)piperidin-1-yl]-[2-fluoro-4-(4-methylphenyl)phenyl]methanone;hydrochloride.

Molecular Properties

Compound Name[3-(1-aminoethyl)piperidin-1-yl]-[2-fluoro-4-(4-methylphenyl)phenyl]methanone;hydrochloride
PubChem CID119593064
Molecular FormulaC21H26ClFN2O
Molecular Weight376.90 g/mol
Exact Mass376.17
IUPAC Name[3-(1-aminoethyl)piperidin-1-yl]-[2-fluoro-4-(4-methylphenyl)phenyl]methanone;hydrochloride
SMILESCc1ccc(-c2ccc(C(=O)N3CCCC(C(C)N)C3)c(F)c2)cc1.Cl
InChIInChI=1S/C21H25FN2O.ClH/c1-14-5-7-16(8-6-14)17-9-10-19(20(22)12-17)21(25)24-11-3-4-18(13-24)15(2)23;/h5-10,12,15,18H,3-4,11,13,23H2,1-2H3;1H
InChIKeyDNDWBFHLOBNRCY-UHFFFAOYSA-N
XLogP4.42
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.90
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[3-(1-aminoethyl)piperidin-1-yl]-(2,4-difluoro-5-methylphenyl)methanone;hydrochloride
CID 119593124
[3-(1-aminoethyl)piperidin-1-yl]-(2-bromo-5-methylphenyl)methanone
CID 81112375
[(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-(5-fluoro-2-methylphenyl)methanone
CID 95357618
[3-(1-aminoethyl)piperidin-1-yl]-[1-(2,4-difluorobenzoyl)piperidin-4-yl]methanone
CID 119594478
[2-fluoro-4-(4-fluorophenyl)phenyl]-[3-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 119488820
[3-(1-aminoethyl)piperidin-1-yl]-(3,4,5-trifluorophenyl)methanone;hydrochloride
CID 119596663
[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-[2-fluoro-5-(trifluoromethyl)phenyl]methanone
CID 100639344
[3-(1-aminoethyl)piperidin-1-yl]-[2-(4-methylphenyl)quinolin-4-yl]methanone
CID 119594358
[3-(1-aminoethyl)piperidin-1-yl]-[3-(4-methylphenyl)-1,2-oxazol-5-yl]methanone
CID 119593498
[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-(2,7-dimethylquinolin-3-yl)methanone
CID 124688867
[(3R)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-(2,7-dimethylquinolin-3-yl)methanone
CID 124691975
[3-(1-aminoethyl)piperidin-1-yl]-[3-methyl-6-(4-methylphenyl)-[1,2]oxazolo[5,4-b]pyridin-4-yl]methanone
CID 119593321

Frequently Asked Questions

What is the IUPAC name of [3-(1-aminoethyl)piperidin-1-yl]-[2-fluoro-4-(4-methylphenyl)phenyl]methanone;hydrochloride?
The IUPAC name of [3-(1-aminoethyl)piperidin-1-yl]-[2-fluoro-4-(4-methylphenyl)phenyl]methanone;hydrochloride (CID 119593064) is [3-(1-aminoethyl)piperidin-1-yl]-[2-fluoro-4-(4-methylphenyl)phenyl]methanone;hydrochloride.
What is the SMILES notation for [3-(1-aminoethyl)piperidin-1-yl]-[2-fluoro-4-(4-methylphenyl)phenyl]methanone;hydrochloride?
The canonical SMILES for [3-(1-aminoethyl)piperidin-1-yl]-[2-fluoro-4-(4-methylphenyl)phenyl]methanone;hydrochloride is Cc1ccc(-c2ccc(C(=O)N3CCCC(C(C)N)C3)c(F)c2)cc1.Cl.
What is the InChIKey of [3-(1-aminoethyl)piperidin-1-yl]-[2-fluoro-4-(4-methylphenyl)phenyl]methanone;hydrochloride?
The InChIKey is DNDWBFHLOBNRCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN2O.ClH/c1-14-5-7-16(8-6-14)17-9-10-19(20(22)12-17)21(25)24-11-3-4-18(13-24)15(2)23;/h5-10,12,15,18H,3-4,11,13,23H2,1-2H3;1H.
What are the key properties of [3-(1-aminoethyl)piperidin-1-yl]-[2-fluoro-4-(4-methylphenyl)phenyl]methanone;hydrochloride?
[3-(1-aminoethyl)piperidin-1-yl]-[2-fluoro-4-(4-methylphenyl)phenyl]methanone;hydrochloride has a molecular weight of 376.90 g/mol, XLogP of 4.42, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1-aminoethyl)piperidin-1-yl]-[2-fluoro-4-(4-methylphenyl)phenyl]methanone;hydrochloride is sourced from PubChem (CID 119593064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).