6-nitro-N-(1-phenylethyl)-1,3-benzodioxol-5-amine

C15H14N2O4 — CID 43233000

IUPAC6-nitro-N-(1-phenylethyl)-1,3-benzodioxol-5-amine
SMILESCC(Nc1cc2c(cc1[N+](=O)[O-])OCO2)c1ccccc1
InChIInChI=1S/C15H14N2O4/c1-10(11-5-3-2-4-6-11)16-12-7-14-15(21-9-20-14)8-13(12)17(18)19/h2-8,10,16H,9H2,1H3
InChIKeyHCTAGTAUXXZFDS-UHFFFAOYSA-N
MW286.29 g/mol
LogP3.50
Rot. Bonds4

About 6-nitro-N-(1-phenylethyl)-1,3-benzodioxol-5-amine

6-nitro-N-(1-phenylethyl)-1,3-benzodioxol-5-amine (PubChem CID 43233000) has the molecular formula C15H14N2O4 and a molecular weight of 286.29 g/mol. Its IUPAC name is 6-nitro-N-(1-phenylethyl)-1,3-benzodioxol-5-amine.

Molecular Properties

Compound Name6-nitro-N-(1-phenylethyl)-1,3-benzodioxol-5-amine
PubChem CID43233000
Molecular FormulaC15H14N2O4
Molecular Weight286.29 g/mol
Exact Mass286.10
IUPAC Name6-nitro-N-(1-phenylethyl)-1,3-benzodioxol-5-amine
SMILESCC(Nc1cc2c(cc1[N+](=O)[O-])OCO2)c1ccccc1
InChIInChI=1S/C15H14N2O4/c1-10(11-5-3-2-4-6-11)16-12-7-14-15(21-9-20-14)8-13(12)17(18)19/h2-8,10,16H,9H2,1H3
InChIKeyHCTAGTAUXXZFDS-UHFFFAOYSA-N
XLogP3.50
TPSA73.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.29
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[1-(3-bromothiophen-2-yl)ethyl]-6-nitro-1,3-benzodioxol-5-amine
CID 43781654
2-methyl-3-[(6-nitro-1,3-benzodioxol-5-yl)amino]butan-2-ol
CID 65337759
5-chloro-2-nitro-N-[(1R)-1-phenylethyl]aniline
CID 7282605
1,4-dimethyl-6-nitro-7-(1-phenylethylamino)quinoxaline-2,3-dione
CID 2989328
5-morpholin-4-yl-2-nitro-N-[(1R)-1-phenylethyl]aniline
CID 7099647
N-(6-nitro-1,3-benzodioxol-5-yl)benzamide
CID 60703620
3,5-dinitro-N-[(1R)-1-phenylethyl]pyridin-2-amine
CID 91983831
2-ethyl-N-(6-nitro-1,3-benzodioxol-5-yl)butanamide
CID 110461480
2,3,3-trimethyl-5-nitro-6-[[(1S)-1-phenylethyl]amino]isoindol-1-one
CID 118509548
N-tert-butyl-3-nitro-4-[[(1R)-1-phenylethyl]amino]benzenesulfonamide
CID 9186383
5-(1,4-diazepan-1-yl)-2-nitro-N-(1-phenylethyl)aniline
CID 58707294
5-(4-ethylsulfonylpiperazin-1-yl)-2-nitro-N-[(1S)-1-phenylethyl]aniline
CID 7112134

Frequently Asked Questions

What is the IUPAC name of 6-nitro-N-(1-phenylethyl)-1,3-benzodioxol-5-amine?
The IUPAC name of 6-nitro-N-(1-phenylethyl)-1,3-benzodioxol-5-amine (CID 43233000) is 6-nitro-N-(1-phenylethyl)-1,3-benzodioxol-5-amine.
What is the SMILES notation for 6-nitro-N-(1-phenylethyl)-1,3-benzodioxol-5-amine?
The canonical SMILES for 6-nitro-N-(1-phenylethyl)-1,3-benzodioxol-5-amine is CC(Nc1cc2c(cc1[N+](=O)[O-])OCO2)c1ccccc1.
What is the InChIKey of 6-nitro-N-(1-phenylethyl)-1,3-benzodioxol-5-amine?
The InChIKey is HCTAGTAUXXZFDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O4/c1-10(11-5-3-2-4-6-11)16-12-7-14-15(21-9-20-14)8-13(12)17(18)19/h2-8,10,16H,9H2,1H3.
What are the key properties of 6-nitro-N-(1-phenylethyl)-1,3-benzodioxol-5-amine?
6-nitro-N-(1-phenylethyl)-1,3-benzodioxol-5-amine has a molecular weight of 286.29 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitro-N-(1-phenylethyl)-1,3-benzodioxol-5-amine is sourced from PubChem (CID 43233000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).