1-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-propylpropan-2-amine

C14H20N2O4 — CID 63200115

IUPAC1-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-propylpropan-2-amine
SMILESCCCNC(C)Cc1cc2c(cc1[N+](=O)[O-])OCCO2
InChIInChI=1S/C14H20N2O4/c1-3-4-15-10(2)7-11-8-13-14(20-6-5-19-13)9-12(11)16(17)18/h8-10,15H,3-7H2,1-2H3
InChIKeyYBPYGYBEHKZGDJ-UHFFFAOYSA-N
MW280.32 g/mol
LogP2.30
Rot. Bonds6

About 1-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-propylpropan-2-amine

1-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-propylpropan-2-amine (PubChem CID 63200115) has the molecular formula C14H20N2O4 and a molecular weight of 280.32 g/mol. Its IUPAC name is 1-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-propylpropan-2-amine.

Molecular Properties

Compound Name1-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-propylpropan-2-amine
PubChem CID63200115
Molecular FormulaC14H20N2O4
Molecular Weight280.32 g/mol
Exact Mass280.14
IUPAC Name1-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-propylpropan-2-amine
SMILESCCCNC(C)Cc1cc2c(cc1[N+](=O)[O-])OCCO2
InChIInChI=1S/C14H20N2O4/c1-3-4-15-10(2)7-11-8-13-14(20-6-5-19-13)9-12(11)16(17)18/h8-10,15H,3-7H2,1-2H3
InChIKeyYBPYGYBEHKZGDJ-UHFFFAOYSA-N
XLogP2.30
TPSA73.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 52.30
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-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)pentan-2-amine
CID 63196388
1-(4-fluoro-2-nitrophenyl)-N-propylpropan-2-amine
CID 63200165
(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-propylpropan-2-amine
CID 95419422
N-[(2R)-2-(ethylamino)propyl]-7-nitro-2,3-dihydro-1,4-benzodioxine-6-sulfonamide;hydrochloride
CID 120664943
1-(2-fluoro-4-nitrophenyl)-N-propylpropan-2-amine
CID 63200211
4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-propylbutan-2-amine
CID 64647460
5-(2,2-dimethylpropyl)-6-nitro-1,3-benzodioxole
CID 20811673
1-(3-methoxy-4-nitrophenyl)-N-propylpropan-2-amine
CID 63676901
2-[methyl-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)amino]propanoic acid
CID 62638848
N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(propan-2-ylamino)acetamide
CID 61254834
(1S)-1-(6-nitro-1,3-benzodioxol-5-yl)butan-1-amine
CID 171228055
2-hydroxy-3-(6-nitro-1,3-benzodioxol-5-yl)propanoic acid
CID 46174282

Frequently Asked Questions

What is the IUPAC name of 1-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-propylpropan-2-amine?
The IUPAC name of 1-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-propylpropan-2-amine (CID 63200115) is 1-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-propylpropan-2-amine.
What is the SMILES notation for 1-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-propylpropan-2-amine?
The canonical SMILES for 1-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-propylpropan-2-amine is CCCNC(C)Cc1cc2c(cc1[N+](=O)[O-])OCCO2.
What is the InChIKey of 1-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-propylpropan-2-amine?
The InChIKey is YBPYGYBEHKZGDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4/c1-3-4-15-10(2)7-11-8-13-14(20-6-5-19-13)9-12(11)16(17)18/h8-10,15H,3-7H2,1-2H3.
What are the key properties of 1-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-propylpropan-2-amine?
1-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-propylpropan-2-amine has a molecular weight of 280.32 g/mol, XLogP of 2.30, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-propylpropan-2-amine is sourced from PubChem (CID 63200115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).