1-[4-(1-aminoethyl)piperidin-1-yl]-3,5,5-trimethylhexan-1-one

C16H32N2O — CID 63595847

IUPAC1-[4-(1-aminoethyl)piperidin-1-yl]-3,5,5-trimethylhexan-1-one
SMILESCC(CC(=O)N1CCC(C(C)N)CC1)CC(C)(C)C
InChIInChI=1S/C16H32N2O/c1-12(11-16(3,4)5)10-15(19)18-8-6-14(7-9-18)13(2)17/h12-14H,6-11,17H2,1-5H3
InChIKeyXRIPHJNTFLZGBN-UHFFFAOYSA-N
MW268.44 g/mol
LogP3.03
Rot. Bonds4

About 1-[4-(1-aminoethyl)piperidin-1-yl]-3,5,5-trimethylhexan-1-one

1-[4-(1-aminoethyl)piperidin-1-yl]-3,5,5-trimethylhexan-1-one (PubChem CID 63595847) has the molecular formula C16H32N2O and a molecular weight of 268.44 g/mol. Its IUPAC name is 1-[4-(1-aminoethyl)piperidin-1-yl]-3,5,5-trimethylhexan-1-one.

Molecular Properties

Compound Name1-[4-(1-aminoethyl)piperidin-1-yl]-3,5,5-trimethylhexan-1-one
PubChem CID63595847
Molecular FormulaC16H32N2O
Molecular Weight268.44 g/mol
Exact Mass268.25
IUPAC Name1-[4-(1-aminoethyl)piperidin-1-yl]-3,5,5-trimethylhexan-1-one
SMILESCC(CC(=O)N1CCC(C(C)N)CC1)CC(C)(C)C
InChIInChI=1S/C16H32N2O/c1-12(11-16(3,4)5)10-15(19)18-8-6-14(7-9-18)13(2)17/h12-14H,6-11,17H2,1-5H3
InChIKeyXRIPHJNTFLZGBN-UHFFFAOYSA-N
XLogP3.03
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.44
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[4-(1-aminoethyl)piperidin-1-yl]-3-methylbutan-1-one
CID 63594642
1-[4-(1-aminoethyl)piperidin-1-yl]-3-ethylpentan-1-one;hydrochloride
CID 119518372
1-[4-(1-aminoethyl)piperidin-1-yl]-5,5-dimethylhexan-1-one;hydrochloride
CID 119520948
(3R)-3,5,5-trimethyl-1-piperazin-1-ylhexan-1-one
CID 93256892
1-[4-(1-aminoethyl)piperidin-1-yl]-2-[(2-methylpropan-2-yl)oxy]ethanone
CID 112603383
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3,5,5-trimethylhexan-1-one
CID 115313983
1-[4-(1-aminoethyl)piperidin-1-yl]-3-cyclopentylpropan-1-one
CID 63596026
4-ethyl-1-(3,5,5-trimethylhexanoyl)piperidine-4-carboxylic acid
CID 63125277
(3R)-1-(1,4-diazepan-1-yl)-3,5,5-trimethylhexan-1-one
CID 93256894
1-[4-(1-aminoethyl)piperidin-1-yl]-2-(trifluoromethylsulfanyl)ethanone;hydrochloride
CID 119517514
1-[4-(1-aminoethyl)piperidin-1-yl]-3-cyclopentylpropan-1-one;hydrochloride
CID 119260463
N-[3-[4-(1-aminoethyl)piperidin-1-yl]-3-oxopropyl]-2,2-dimethylpropanamide
CID 119517350

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-aminoethyl)piperidin-1-yl]-3,5,5-trimethylhexan-1-one?
The IUPAC name of 1-[4-(1-aminoethyl)piperidin-1-yl]-3,5,5-trimethylhexan-1-one (CID 63595847) is 1-[4-(1-aminoethyl)piperidin-1-yl]-3,5,5-trimethylhexan-1-one.
What is the SMILES notation for 1-[4-(1-aminoethyl)piperidin-1-yl]-3,5,5-trimethylhexan-1-one?
The canonical SMILES for 1-[4-(1-aminoethyl)piperidin-1-yl]-3,5,5-trimethylhexan-1-one is CC(CC(=O)N1CCC(C(C)N)CC1)CC(C)(C)C.
What is the InChIKey of 1-[4-(1-aminoethyl)piperidin-1-yl]-3,5,5-trimethylhexan-1-one?
The InChIKey is XRIPHJNTFLZGBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N2O/c1-12(11-16(3,4)5)10-15(19)18-8-6-14(7-9-18)13(2)17/h12-14H,6-11,17H2,1-5H3.
What are the key properties of 1-[4-(1-aminoethyl)piperidin-1-yl]-3,5,5-trimethylhexan-1-one?
1-[4-(1-aminoethyl)piperidin-1-yl]-3,5,5-trimethylhexan-1-one has a molecular weight of 268.44 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1-aminoethyl)piperidin-1-yl]-3,5,5-trimethylhexan-1-one is sourced from PubChem (CID 63595847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).