(2S)-2-amino-1-(3,5-dimethylpiperidin-1-yl)-3-(4-hydroxyphenyl)propan-1-one

C16H24N2O2 — CID 61148000

IUPAC(2S)-2-amino-1-(3,5-dimethylpiperidin-1-yl)-3-(4-hydroxyphenyl)propan-1-one
SMILESCC1CC(C)CN(C(=O)[C@@H](N)Cc2ccc(O)cc2)C1
InChIInChI=1S/C16H24N2O2/c1-11-7-12(2)10-18(9-11)16(20)15(17)8-13-3-5-14(19)6-4-13/h3-6,11-12,15,19H,7-10,17H2,1-2H3/t11?,12?,15-/m0/s1
InChIKeyKLLUMLYASNDYKC-QOZQQMKHSA-N
MW276.38 g/mol
LogP1.77
Rot. Bonds3

About (2S)-2-amino-1-(3,5-dimethylpiperidin-1-yl)-3-(4-hydroxyphenyl)propan-1-one

(2S)-2-amino-1-(3,5-dimethylpiperidin-1-yl)-3-(4-hydroxyphenyl)propan-1-one (PubChem CID 61148000) has the molecular formula C16H24N2O2 and a molecular weight of 276.38 g/mol. Its IUPAC name is (2S)-2-amino-1-(3,5-dimethylpiperidin-1-yl)-3-(4-hydroxyphenyl)propan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-1-(3,5-dimethylpiperidin-1-yl)-3-(4-hydroxyphenyl)propan-1-one
PubChem CID61148000
Molecular FormulaC16H24N2O2
Molecular Weight276.38 g/mol
Exact Mass276.18
IUPAC Name(2S)-2-amino-1-(3,5-dimethylpiperidin-1-yl)-3-(4-hydroxyphenyl)propan-1-one
SMILESCC1CC(C)CN(C(=O)[C@@H](N)Cc2ccc(O)cc2)C1
InChIInChI=1S/C16H24N2O2/c1-11-7-12(2)10-18(9-11)16(20)15(17)8-13-3-5-14(19)6-4-13/h3-6,11-12,15,19H,7-10,17H2,1-2H3/t11?,12?,15-/m0/s1
InChIKeyKLLUMLYASNDYKC-QOZQQMKHSA-N
XLogP1.77
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-3-(4-hydroxyphenyl)-1-(4-methylpiperidin-1-yl)propan-1-one
CID 76891872
(2S)-2-amino-1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-3-(4-hydroxyphenyl)propan-1-one
CID 107220612
(2R)-2-amino-1-(2,6-dimethylthiomorpholin-4-yl)-3-(4-hydroxyphenyl)propan-1-one
CID 104905205
(2S)-2-amino-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-(4-hydroxyphenyl)propan-1-one
CID 104958580
(2R)-2-amino-3-(4-hydroxyphenyl)-1-(2-methylmorpholin-4-yl)propan-1-one
CID 104904546
2-amino-1-(azocan-1-yl)-3-(4-hydroxyphenyl)propan-1-one
CID 76891869
(2S)-2-amino-1-(azocan-1-yl)-3-(4-hydroxyphenyl)propan-1-one
CID 61148035
(2R)-2-amino-3-(4-hydroxyphenyl)-1-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propan-1-one
CID 104905308
2-amino-1-(2-ethylthiomorpholin-4-yl)-3-(4-hydroxyphenyl)propan-1-one
CID 114350808
(2S)-2-amino-3-(4-hydroxyphenyl)-1-(3-methoxypyrrolidin-1-yl)propan-1-one
CID 103533022
(2S)-2-amino-3-(4-hydroxyphenyl)-1-[(3S)-3-hydroxypiperidin-1-yl]propan-1-one
CID 107222863
(2R)-2-amino-1-(2,5-dimethylpiperidin-1-yl)-3-(4-hydroxyphenyl)propan-1-one
CID 104905282

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-(3,5-dimethylpiperidin-1-yl)-3-(4-hydroxyphenyl)propan-1-one?
The IUPAC name of (2S)-2-amino-1-(3,5-dimethylpiperidin-1-yl)-3-(4-hydroxyphenyl)propan-1-one (CID 61148000) is (2S)-2-amino-1-(3,5-dimethylpiperidin-1-yl)-3-(4-hydroxyphenyl)propan-1-one.
What is the SMILES notation for (2S)-2-amino-1-(3,5-dimethylpiperidin-1-yl)-3-(4-hydroxyphenyl)propan-1-one?
The canonical SMILES for (2S)-2-amino-1-(3,5-dimethylpiperidin-1-yl)-3-(4-hydroxyphenyl)propan-1-one is CC1CC(C)CN(C(=O)[C@@H](N)Cc2ccc(O)cc2)C1.
What is the InChIKey of (2S)-2-amino-1-(3,5-dimethylpiperidin-1-yl)-3-(4-hydroxyphenyl)propan-1-one?
The InChIKey is KLLUMLYASNDYKC-QOZQQMKHSA-N. The full InChI is InChI=1S/C16H24N2O2/c1-11-7-12(2)10-18(9-11)16(20)15(17)8-13-3-5-14(19)6-4-13/h3-6,11-12,15,19H,7-10,17H2,1-2H3/t11?,12?,15-/m0/s1.
What are the key properties of (2S)-2-amino-1-(3,5-dimethylpiperidin-1-yl)-3-(4-hydroxyphenyl)propan-1-one?
(2S)-2-amino-1-(3,5-dimethylpiperidin-1-yl)-3-(4-hydroxyphenyl)propan-1-one has a molecular weight of 276.38 g/mol, XLogP of 1.77, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-(3,5-dimethylpiperidin-1-yl)-3-(4-hydroxyphenyl)propan-1-one is sourced from PubChem (CID 61148000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).