(2S)-2-amino-1-(azocan-1-yl)-3-(3,4-dihydroxyphenyl)propan-1-one

C16H24N2O3 — CID 61148033

IUPAC(2S)-2-amino-1-(azocan-1-yl)-3-(3,4-dihydroxyphenyl)propan-1-one
SMILESN[C@@H](Cc1ccc(O)c(O)c1)C(=O)N1CCCCCCC1
InChIInChI=1S/C16H24N2O3/c17-13(10-12-6-7-14(19)15(20)11-12)16(21)18-8-4-2-1-3-5-9-18/h6-7,11,13,19-20H,1-5,8-10,17H2/t13-/m0/s1
InChIKeyDZIGRYVPIWDKSX-ZDUSSCGKSA-N
MW292.38 g/mol
LogP1.76
Rot. Bonds3

About (2S)-2-amino-1-(azocan-1-yl)-3-(3,4-dihydroxyphenyl)propan-1-one

(2S)-2-amino-1-(azocan-1-yl)-3-(3,4-dihydroxyphenyl)propan-1-one (PubChem CID 61148033) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is (2S)-2-amino-1-(azocan-1-yl)-3-(3,4-dihydroxyphenyl)propan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-1-(azocan-1-yl)-3-(3,4-dihydroxyphenyl)propan-1-one
PubChem CID61148033
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Name(2S)-2-amino-1-(azocan-1-yl)-3-(3,4-dihydroxyphenyl)propan-1-one
SMILESN[C@@H](Cc1ccc(O)c(O)c1)C(=O)N1CCCCCCC1
InChIInChI=1S/C16H24N2O3/c17-13(10-12-6-7-14(19)15(20)11-12)16(21)18-8-4-2-1-3-5-9-18/h6-7,11,13,19-20H,1-5,8-10,17H2/t13-/m0/s1
InChIKeyDZIGRYVPIWDKSX-ZDUSSCGKSA-N
XLogP1.76
TPSA86.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-3-(3,4-dihydroxyphenyl)-1-(4-hydroxypiperidin-1-yl)propan-1-one
CID 61148268
(2S)-2-amino-3-(3,4-dihydroxyphenyl)-1-(4-methylpiperidin-1-yl)propan-1-one
CID 61147960
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
(2S)-2-amino-3-(3,4-dihydroxyphenyl)-1-(3-hydroxy-3-methylpiperidin-1-yl)propan-1-one
CID 104876695
(2R)-2-amino-3-(4-methylphenyl)-1-piperidin-1-ylpropan-1-one
CID 59968912
(2S)-2-amino-3-(3,4-dihydroxyphenyl)-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)propan-1-one
CID 104921230
2-amino-3-(4-ethylphenyl)-1-pyrrolidin-1-ylpropan-1-one
CID 116851361
(2R)-2-amino-3-(4-iodophenyl)-1-pyrrolidin-1-ylpropan-1-one
CID 58648589
(2S)-2-amino-3-(3,4-dihydroxyphenyl)-1-(2,2-dimethylmorpholin-4-yl)propan-1-one
CID 61156306
(2S)-2-amino-3-(3,4-dihydroxyphenyl)-1-(2-methylmorpholin-4-yl)propan-1-one
CID 61148329
(2R)-2-amino-3-(3,4-dihydroxyphenyl)propanamide
CID 14274714

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-(azocan-1-yl)-3-(3,4-dihydroxyphenyl)propan-1-one?
The IUPAC name of (2S)-2-amino-1-(azocan-1-yl)-3-(3,4-dihydroxyphenyl)propan-1-one (CID 61148033) is (2S)-2-amino-1-(azocan-1-yl)-3-(3,4-dihydroxyphenyl)propan-1-one.
What is the SMILES notation for (2S)-2-amino-1-(azocan-1-yl)-3-(3,4-dihydroxyphenyl)propan-1-one?
The canonical SMILES for (2S)-2-amino-1-(azocan-1-yl)-3-(3,4-dihydroxyphenyl)propan-1-one is N[C@@H](Cc1ccc(O)c(O)c1)C(=O)N1CCCCCCC1.
What is the InChIKey of (2S)-2-amino-1-(azocan-1-yl)-3-(3,4-dihydroxyphenyl)propan-1-one?
The InChIKey is DZIGRYVPIWDKSX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H24N2O3/c17-13(10-12-6-7-14(19)15(20)11-12)16(21)18-8-4-2-1-3-5-9-18/h6-7,11,13,19-20H,1-5,8-10,17H2/t13-/m0/s1.
What are the key properties of (2S)-2-amino-1-(azocan-1-yl)-3-(3,4-dihydroxyphenyl)propan-1-one?
(2S)-2-amino-1-(azocan-1-yl)-3-(3,4-dihydroxyphenyl)propan-1-one has a molecular weight of 292.38 g/mol, XLogP of 1.76, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-(azocan-1-yl)-3-(3,4-dihydroxyphenyl)propan-1-one is sourced from PubChem (CID 61148033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).