1-[2-(1-aminoethyl)piperidin-1-yl]-4-(3-fluorophenyl)-2-methylbutan-1-one

C18H27FN2O — CID 119434778

IUPAC1-[2-(1-aminoethyl)piperidin-1-yl]-4-(3-fluorophenyl)-2-methylbutan-1-one
SMILESCC(CCc1cccc(F)c1)C(=O)N1CCCCC1C(C)N
InChIInChI=1S/C18H27FN2O/c1-13(9-10-15-6-5-7-16(19)12-15)18(22)21-11-4-3-8-17(21)14(2)20/h5-7,12-14,17H,3-4,8-11,20H2,1-2H3
InChIKeyPYFPSSOEWIGAJB-UHFFFAOYSA-N
MW306.43 g/mol
LogP3.12
Rot. Bonds5

About 1-[2-(1-aminoethyl)piperidin-1-yl]-4-(3-fluorophenyl)-2-methylbutan-1-one

1-[2-(1-aminoethyl)piperidin-1-yl]-4-(3-fluorophenyl)-2-methylbutan-1-one (PubChem CID 119434778) has the molecular formula C18H27FN2O and a molecular weight of 306.43 g/mol. Its IUPAC name is 1-[2-(1-aminoethyl)piperidin-1-yl]-4-(3-fluorophenyl)-2-methylbutan-1-one.

Molecular Properties

Compound Name1-[2-(1-aminoethyl)piperidin-1-yl]-4-(3-fluorophenyl)-2-methylbutan-1-one
PubChem CID119434778
Molecular FormulaC18H27FN2O
Molecular Weight306.43 g/mol
Exact Mass306.21
IUPAC Name1-[2-(1-aminoethyl)piperidin-1-yl]-4-(3-fluorophenyl)-2-methylbutan-1-one
SMILESCC(CCc1cccc(F)c1)C(=O)N1CCCCC1C(C)N
InChIInChI=1S/C18H27FN2O/c1-13(9-10-15-6-5-7-16(19)12-15)18(22)21-11-4-3-8-17(21)14(2)20/h5-7,12-14,17H,3-4,8-11,20H2,1-2H3
InChIKeyPYFPSSOEWIGAJB-UHFFFAOYSA-N
XLogP3.12
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.43
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[2-(aminomethyl)piperidin-1-yl]-4-(3-fluorophenyl)-2-methylbutan-1-one;hydrochloride
CID 119466502
1-[2-(aminomethyl)pyrrolidin-1-yl]-4-(3-fluorophenyl)-2-methylbutan-1-one
CID 119631263
1-(3-aminopiperidin-1-yl)-4-(3-fluorophenyl)-2-methylbutan-1-one
CID 119377577
1-[3-(aminomethyl)pyrrolidin-1-yl]-4-(3-fluorophenyl)-2-methylbutan-1-one
CID 119483635
1-[1-[(3-fluorophenyl)methyl]piperidin-2-yl]ethanamine
CID 63254271
(3S)-4-[(2S)-4-(3-fluorophenyl)-2-methylbutanoyl]morpholine-3-carboxylic acid
CID 125153431
1-[2-(1-aminoethyl)piperidin-1-yl]-3-(3-bromophenyl)propan-1-one;hydrochloride
CID 119436240
4-(3-fluorophenyl)-2-methyl-1-[3-(methylaminomethyl)piperidin-1-yl]butan-1-one;hydrochloride
CID 119395181
3-[(3R)-1-[(2R)-4-(3-fluorophenyl)-2-methylbutanoyl]piperidin-3-yl]propanoic acid
CID 124691959
3-[(3R)-1-[(2S)-4-(3-fluorophenyl)-2-methylbutanoyl]piperidin-3-yl]propanoic acid
CID 124688333
1-[2-(1-aminoethyl)piperidin-1-yl]-2-methyl-3-[4-(trifluoromethyl)phenyl]propan-1-one;hydrochloride
CID 119435208
1-[2-(1-aminoethyl)piperidin-1-yl]-3-methoxy-2-methylpropan-1-one;hydrochloride
CID 119435646

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-aminoethyl)piperidin-1-yl]-4-(3-fluorophenyl)-2-methylbutan-1-one?
The IUPAC name of 1-[2-(1-aminoethyl)piperidin-1-yl]-4-(3-fluorophenyl)-2-methylbutan-1-one (CID 119434778) is 1-[2-(1-aminoethyl)piperidin-1-yl]-4-(3-fluorophenyl)-2-methylbutan-1-one.
What is the SMILES notation for 1-[2-(1-aminoethyl)piperidin-1-yl]-4-(3-fluorophenyl)-2-methylbutan-1-one?
The canonical SMILES for 1-[2-(1-aminoethyl)piperidin-1-yl]-4-(3-fluorophenyl)-2-methylbutan-1-one is CC(CCc1cccc(F)c1)C(=O)N1CCCCC1C(C)N.
What is the InChIKey of 1-[2-(1-aminoethyl)piperidin-1-yl]-4-(3-fluorophenyl)-2-methylbutan-1-one?
The InChIKey is PYFPSSOEWIGAJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27FN2O/c1-13(9-10-15-6-5-7-16(19)12-15)18(22)21-11-4-3-8-17(21)14(2)20/h5-7,12-14,17H,3-4,8-11,20H2,1-2H3.
What are the key properties of 1-[2-(1-aminoethyl)piperidin-1-yl]-4-(3-fluorophenyl)-2-methylbutan-1-one?
1-[2-(1-aminoethyl)piperidin-1-yl]-4-(3-fluorophenyl)-2-methylbutan-1-one has a molecular weight of 306.43 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-aminoethyl)piperidin-1-yl]-4-(3-fluorophenyl)-2-methylbutan-1-one is sourced from PubChem (CID 119434778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).