1-[2-(1-aminoethyl)piperidin-1-yl]-3-methyl-3-phenylbutan-1-one

C18H28N2O — CID 119436820

IUPAC1-[2-(1-aminoethyl)piperidin-1-yl]-3-methyl-3-phenylbutan-1-one
SMILESCC(N)C1CCCCN1C(=O)CC(C)(C)c1ccccc1
InChIInChI=1S/C18H28N2O/c1-14(19)16-11-7-8-12-20(16)17(21)13-18(2,3)15-9-5-4-6-10-15/h4-6,9-10,14,16H,7-8,11-13,19H2,1-3H3
InChIKeyAHECXKAEGKOAQQ-UHFFFAOYSA-N
MW288.44 g/mol
LogP3.08
Rot. Bonds4

About 1-[2-(1-aminoethyl)piperidin-1-yl]-3-methyl-3-phenylbutan-1-one

1-[2-(1-aminoethyl)piperidin-1-yl]-3-methyl-3-phenylbutan-1-one (PubChem CID 119436820) has the molecular formula C18H28N2O and a molecular weight of 288.44 g/mol. Its IUPAC name is 1-[2-(1-aminoethyl)piperidin-1-yl]-3-methyl-3-phenylbutan-1-one.

Molecular Properties

Compound Name1-[2-(1-aminoethyl)piperidin-1-yl]-3-methyl-3-phenylbutan-1-one
PubChem CID119436820
Molecular FormulaC18H28N2O
Molecular Weight288.44 g/mol
Exact Mass288.22
IUPAC Name1-[2-(1-aminoethyl)piperidin-1-yl]-3-methyl-3-phenylbutan-1-one
SMILESCC(N)C1CCCCN1C(=O)CC(C)(C)c1ccccc1
InChIInChI=1S/C18H28N2O/c1-14(19)16-11-7-8-12-20(16)17(21)13-18(2,3)15-9-5-4-6-10-15/h4-6,9-10,14,16H,7-8,11-13,19H2,1-3H3
InChIKeyAHECXKAEGKOAQQ-UHFFFAOYSA-N
XLogP3.08
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.44
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-methyl-3-phenylbutanoyl)piperidine-2-carboxylic acid
CID 119176322
1-[2-(1-aminoethyl)piperidin-1-yl]-4-phenoxybutan-1-one
CID 119434457
1-[2-(1-aminoethyl)piperidin-1-yl]-2-(2-methylphenyl)sulfanylethanone
CID 119435336
1-[2-(1-aminoethyl)piperidin-1-yl]-2-(2-methylphenyl)sulfanylethanone;hydrochloride
CID 119435335
1-[2-(1-aminoethyl)piperidin-1-yl]-4-(2-phenylethoxy)butan-1-one
CID 119435548
1-[2-(1-aminoethyl)piperidin-1-yl]-3-(4-phenylpiperazin-1-yl)propan-1-one
CID 119437210
1-[2-(1-aminoethyl)piperidin-1-yl]-3-(2-bromophenyl)sulfanylpropan-1-one;hydrochloride
CID 119435485
1-[2-(1-aminoethyl)piperidin-1-yl]-2-(4-hydroxyphenyl)ethanone
CID 63255198
1-[2-(1-aminoethyl)piperidin-1-yl]-4-(2-chlorophenoxy)butan-1-one
CID 119437699
1-[2-(1-aminoethyl)piperidin-1-yl]-2-(3-iodophenyl)ethanone;hydrochloride
CID 119435228
[2-(1-aminoethyl)piperidin-1-yl]-(2-hydroxyphenyl)methanone
CID 63254989
1-[2-(1-aminoethyl)piperidin-1-yl]-2-phenoxypropan-1-one
CID 119437418

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-aminoethyl)piperidin-1-yl]-3-methyl-3-phenylbutan-1-one?
The IUPAC name of 1-[2-(1-aminoethyl)piperidin-1-yl]-3-methyl-3-phenylbutan-1-one (CID 119436820) is 1-[2-(1-aminoethyl)piperidin-1-yl]-3-methyl-3-phenylbutan-1-one.
What is the SMILES notation for 1-[2-(1-aminoethyl)piperidin-1-yl]-3-methyl-3-phenylbutan-1-one?
The canonical SMILES for 1-[2-(1-aminoethyl)piperidin-1-yl]-3-methyl-3-phenylbutan-1-one is CC(N)C1CCCCN1C(=O)CC(C)(C)c1ccccc1.
What is the InChIKey of 1-[2-(1-aminoethyl)piperidin-1-yl]-3-methyl-3-phenylbutan-1-one?
The InChIKey is AHECXKAEGKOAQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O/c1-14(19)16-11-7-8-12-20(16)17(21)13-18(2,3)15-9-5-4-6-10-15/h4-6,9-10,14,16H,7-8,11-13,19H2,1-3H3.
What are the key properties of 1-[2-(1-aminoethyl)piperidin-1-yl]-3-methyl-3-phenylbutan-1-one?
1-[2-(1-aminoethyl)piperidin-1-yl]-3-methyl-3-phenylbutan-1-one has a molecular weight of 288.44 g/mol, XLogP of 3.08, 4 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]-3-methyl-3-phenylbutan-1-one is sourced from PubChem (CID 119436820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).