(2S)-1-(azocan-1-yl)-3-(3-nitrophenoxy)propan-2-ol

C16H24N2O4 — CID 9103497

IUPAC(2S)-1-(azocan-1-yl)-3-(3-nitrophenoxy)propan-2-ol
SMILESO=[N+]([O-])c1cccc(OC[C@@H](O)CN2CCCCCCC2)c1
InChIInChI=1S/C16H24N2O4/c19-15(12-17-9-4-2-1-3-5-10-17)13-22-16-8-6-7-14(11-16)18(20)21/h6-8,11,15,19H,1-5,9-10,12-13H2/t15-/m0/s1
InChIKeyZNXMKGOFYUYQAV-HNNXBMFYSA-N
MW308.38 g/mol
LogP2.60
Rot. Bonds6

About (2S)-1-(azocan-1-yl)-3-(3-nitrophenoxy)propan-2-ol

(2S)-1-(azocan-1-yl)-3-(3-nitrophenoxy)propan-2-ol (PubChem CID 9103497) has the molecular formula C16H24N2O4 and a molecular weight of 308.38 g/mol. Its IUPAC name is (2S)-1-(azocan-1-yl)-3-(3-nitrophenoxy)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-(azocan-1-yl)-3-(3-nitrophenoxy)propan-2-ol
PubChem CID9103497
Molecular FormulaC16H24N2O4
Molecular Weight308.38 g/mol
Exact Mass308.17
IUPAC Name(2S)-1-(azocan-1-yl)-3-(3-nitrophenoxy)propan-2-ol
SMILESO=[N+]([O-])c1cccc(OC[C@@H](O)CN2CCCCCCC2)c1
InChIInChI=1S/C16H24N2O4/c19-15(12-17-9-4-2-1-3-5-10-17)13-22-16-8-6-7-14(11-16)18(20)21/h6-8,11,15,19H,1-5,9-10,12-13H2/t15-/m0/s1
InChIKeyZNXMKGOFYUYQAV-HNNXBMFYSA-N
XLogP2.60
TPSA75.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(3-nitrophenoxy)-3-(4-pyrrolidin-1-ylpiperidin-1-yl)propan-2-ol
CID 75830033
1-[3-(2-hydroxy-3-piperidin-1-ylpropoxy)phenoxy]-3-piperidin-1-ylpropan-2-ol
CID 3133154
(2S)-1-(4-nitrophenoxy)-3-pyrrolidin-1-ylpropan-2-ol
CID 1122027
(2R)-1-(3-nitrophenoxy)-3-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propan-2-ol
CID 31688819
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-(3-nitrophenoxy)propan-2-ol
CID 78793479
1-(2,2-dimethylpyrrolidin-1-yl)-3-(3-nitrophenoxy)propan-2-ol
CID 110931843
(2S)-1-[(2S)-2-(hydroxymethyl)piperidin-1-yl]-3-(3-nitrophenoxy)propan-2-ol
CID 7998318
1-[3-(1H-imidazol-2-yl)piperidin-1-yl]-3-(3-nitrophenoxy)propan-2-ol
CID 111543563
(2S)-1-(4-isoquinolin-4-ylpiperazin-1-yl)-3-(3-nitrophenoxy)propan-2-ol
CID 100683014
(2S)-1-(3-nitrophenoxy)-3-pyrazol-1-ylpropan-2-ol
CID 97327143
1-(3-aminophenoxy)-3-pyrrolidin-1-ylpropan-2-ol
CID 43364468
(2R)-1-(azepan-1-yl)-3-[3-(azetidin-1-ylmethyl)phenoxy]propan-2-ol
CID 97274515

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(azocan-1-yl)-3-(3-nitrophenoxy)propan-2-ol?
The IUPAC name of (2S)-1-(azocan-1-yl)-3-(3-nitrophenoxy)propan-2-ol (CID 9103497) is (2S)-1-(azocan-1-yl)-3-(3-nitrophenoxy)propan-2-ol.
What is the SMILES notation for (2S)-1-(azocan-1-yl)-3-(3-nitrophenoxy)propan-2-ol?
The canonical SMILES for (2S)-1-(azocan-1-yl)-3-(3-nitrophenoxy)propan-2-ol is O=[N+]([O-])c1cccc(OC[C@@H](O)CN2CCCCCCC2)c1.
What is the InChIKey of (2S)-1-(azocan-1-yl)-3-(3-nitrophenoxy)propan-2-ol?
The InChIKey is ZNXMKGOFYUYQAV-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H24N2O4/c19-15(12-17-9-4-2-1-3-5-10-17)13-22-16-8-6-7-14(11-16)18(20)21/h6-8,11,15,19H,1-5,9-10,12-13H2/t15-/m0/s1.
What are the key properties of (2S)-1-(azocan-1-yl)-3-(3-nitrophenoxy)propan-2-ol?
(2S)-1-(azocan-1-yl)-3-(3-nitrophenoxy)propan-2-ol has a molecular weight of 308.38 g/mol, XLogP of 2.60, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(azocan-1-yl)-3-(3-nitrophenoxy)propan-2-ol is sourced from PubChem (CID 9103497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).