(2S)-3-amino-1-(azocan-1-yl)-2-phenylpropan-1-one

C16H24N2O — CID 94888722

IUPAC(2S)-3-amino-1-(azocan-1-yl)-2-phenylpropan-1-one
SMILESNC[C@@H](C(=O)N1CCCCCCC1)c1ccccc1
InChIInChI=1S/C16H24N2O/c17-13-15(14-9-5-4-6-10-14)16(19)18-11-7-2-1-3-8-12-18/h4-6,9-10,15H,1-3,7-8,11-13,17H2/t15-/m1/s1
InChIKeyZSWZRCGGLHYUQX-OAHLLOKOSA-N
MW260.38 g/mol
LogP2.52
Rot. Bonds3

About (2S)-3-amino-1-(azocan-1-yl)-2-phenylpropan-1-one

(2S)-3-amino-1-(azocan-1-yl)-2-phenylpropan-1-one (PubChem CID 94888722) has the molecular formula C16H24N2O and a molecular weight of 260.38 g/mol. Its IUPAC name is (2S)-3-amino-1-(azocan-1-yl)-2-phenylpropan-1-one.

Molecular Properties

Compound Name(2S)-3-amino-1-(azocan-1-yl)-2-phenylpropan-1-one
PubChem CID94888722
Molecular FormulaC16H24N2O
Molecular Weight260.38 g/mol
Exact Mass260.19
IUPAC Name(2S)-3-amino-1-(azocan-1-yl)-2-phenylpropan-1-one
SMILESNC[C@@H](C(=O)N1CCCCCCC1)c1ccccc1
InChIInChI=1S/C16H24N2O/c17-13-15(14-9-5-4-6-10-14)16(19)18-11-7-2-1-3-8-12-18/h4-6,9-10,15H,1-3,7-8,11-13,17H2/t15-/m1/s1
InChIKeyZSWZRCGGLHYUQX-OAHLLOKOSA-N
XLogP2.52
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.38
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-amino-1-(azocan-1-yl)-2-phenylpropan-1-one?
The IUPAC name of (2S)-3-amino-1-(azocan-1-yl)-2-phenylpropan-1-one (CID 94888722) is (2S)-3-amino-1-(azocan-1-yl)-2-phenylpropan-1-one.
What is the SMILES notation for (2S)-3-amino-1-(azocan-1-yl)-2-phenylpropan-1-one?
The canonical SMILES for (2S)-3-amino-1-(azocan-1-yl)-2-phenylpropan-1-one is NC[C@@H](C(=O)N1CCCCCCC1)c1ccccc1.
What is the InChIKey of (2S)-3-amino-1-(azocan-1-yl)-2-phenylpropan-1-one?
The InChIKey is ZSWZRCGGLHYUQX-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H24N2O/c17-13-15(14-9-5-4-6-10-14)16(19)18-11-7-2-1-3-8-12-18/h4-6,9-10,15H,1-3,7-8,11-13,17H2/t15-/m1/s1.
What are the key properties of (2S)-3-amino-1-(azocan-1-yl)-2-phenylpropan-1-one?
(2S)-3-amino-1-(azocan-1-yl)-2-phenylpropan-1-one has a molecular weight of 260.38 g/mol, XLogP of 2.52, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-amino-1-(azocan-1-yl)-2-phenylpropan-1-one is sourced from PubChem (CID 94888722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).