3-[(4-nitrophenyl)methyl]-azacyclotridecane

C19H30N2O2 — CID 57083773

IUPAC3-[(4-nitrophenyl)methyl]-azacyclotridecane
SMILESO=[N+]([O-])c1ccc(CC2CCCCCCCCCCNC2)cc1
InChIInChI=1S/C19H30N2O2/c22-21(23)19-12-10-17(11-13-19)15-18-9-7-5-3-1-2-4-6-8-14-20-16-18/h10-13,18,20H,1-9,14-16H2
InChIKeyQHLVTKORQIUGIU-UHFFFAOYSA-N
MW318.46 g/mol
LogP4.87
Rot. Bonds3

About 3-[(4-nitrophenyl)methyl]-azacyclotridecane

3-[(4-nitrophenyl)methyl]-azacyclotridecane (PubChem CID 57083773) has the molecular formula C19H30N2O2 and a molecular weight of 318.46 g/mol. Its IUPAC name is 3-[(4-nitrophenyl)methyl]-azacyclotridecane.

Molecular Properties

Compound Name3-[(4-nitrophenyl)methyl]-azacyclotridecane
PubChem CID57083773
Molecular FormulaC19H30N2O2
Molecular Weight318.46 g/mol
Exact Mass318.23
IUPAC Name3-[(4-nitrophenyl)methyl]-azacyclotridecane
SMILESO=[N+]([O-])c1ccc(CC2CCCCCCCCCCNC2)cc1
InChIInChI=1S/C19H30N2O2/c22-21(23)19-12-10-17(11-13-19)15-18-9-7-5-3-1-2-4-6-8-14-20-16-18/h10-13,18,20H,1-9,14-16H2
InChIKeyQHLVTKORQIUGIU-UHFFFAOYSA-N
XLogP4.87
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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CID 104680736
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(3S)-3-[2-(4-nitrophenoxy)ethyl]piperidine
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4-[[(3R)-piperidin-3-yl]methyl]benzonitrile
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CID 45074435
(2S)-2-[(4-nitrophenyl)methyl]azetidine
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1-[(2-chlorocyclohexyl)methyl]-4-nitrobenzene
CID 55207732
(2S)-2-[(4-nitrophenyl)methyl]aziridine
CID 89033647
3-[4-(piperidin-3-ylmethyl)phenyl]piperidine
CID 116988274
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CID 19853699

Frequently Asked Questions

What is the IUPAC name of 3-[(4-nitrophenyl)methyl]-azacyclotridecane?
The IUPAC name of 3-[(4-nitrophenyl)methyl]-azacyclotridecane (CID 57083773) is 3-[(4-nitrophenyl)methyl]-azacyclotridecane.
What is the SMILES notation for 3-[(4-nitrophenyl)methyl]-azacyclotridecane?
The canonical SMILES for 3-[(4-nitrophenyl)methyl]-azacyclotridecane is O=[N+]([O-])c1ccc(CC2CCCCCCCCCCNC2)cc1.
What is the InChIKey of 3-[(4-nitrophenyl)methyl]-azacyclotridecane?
The InChIKey is QHLVTKORQIUGIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2O2/c22-21(23)19-12-10-17(11-13-19)15-18-9-7-5-3-1-2-4-6-8-14-20-16-18/h10-13,18,20H,1-9,14-16H2.
What are the key properties of 3-[(4-nitrophenyl)methyl]-azacyclotridecane?
3-[(4-nitrophenyl)methyl]-azacyclotridecane has a molecular weight of 318.46 g/mol, XLogP of 4.87, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-nitrophenyl)methyl]-azacyclotridecane is sourced from PubChem (CID 57083773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).