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

C13H18N2O4 — CID 63196388

IUPAC1-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)pentan-2-amine
SMILESCCCC(N)Cc1cc2c(cc1[N+](=O)[O-])OCCO2
InChIInChI=1S/C13H18N2O4/c1-2-3-10(14)6-9-7-12-13(19-5-4-18-12)8-11(9)15(16)17/h7-8,10H,2-6,14H2,1H3
InChIKeyLRPBHJGFNATMLX-UHFFFAOYSA-N
MW266.30 g/mol
LogP2.04
Rot. Bonds5

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

1-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)pentan-2-amine (PubChem CID 63196388) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is 1-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)pentan-2-amine.

Molecular Properties

Compound Name1-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)pentan-2-amine
PubChem CID63196388
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC Name1-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)pentan-2-amine
SMILESCCCC(N)Cc1cc2c(cc1[N+](=O)[O-])OCCO2
InChIInChI=1S/C13H18N2O4/c1-2-3-10(14)6-9-7-12-13(19-5-4-18-12)8-11(9)15(16)17/h7-8,10H,2-6,14H2,1H3
InChIKeyLRPBHJGFNATMLX-UHFFFAOYSA-N
XLogP2.04
TPSA87.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 52.04
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)-N-propylpropan-2-amine
CID 63200115
(1S)-1-(6-nitro-1,3-benzodioxol-5-yl)butan-1-amine
CID 171228055
(1R)-1-(6-nitro-1,3-benzodioxol-5-yl)propan-1-amine
CID 131422553
5-(2,2-dimethylpropyl)-6-nitro-1,3-benzodioxole
CID 20811673
12,24-dinitro-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaene-11,25-diamine
CID 11134605
(1R,2S)-1-amino-1-(6-nitro-1,3-benzodioxol-5-yl)hexan-2-ol
CID 171263598
2-hydroxy-3-(6-nitro-1,3-benzodioxol-5-yl)propanoic acid
CID 46174282
[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 7523337
1-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)propyl nitrate
CID 2925645
[(1S)-1-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)propyl] nitrate
CID 7044759
1-(2-chloro-4-nitrophenyl)pentan-2-amine
CID 63196335
14-nitro-15-[(15-nitro-2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl)disulfanyl]-2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-triene
CID 10507791

Frequently Asked Questions

What is the IUPAC name of 1-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)pentan-2-amine?
The IUPAC name of 1-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)pentan-2-amine (CID 63196388) is 1-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)pentan-2-amine.
What is the SMILES notation for 1-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)pentan-2-amine?
The canonical SMILES for 1-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)pentan-2-amine is CCCC(N)Cc1cc2c(cc1[N+](=O)[O-])OCCO2.
What is the InChIKey of 1-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)pentan-2-amine?
The InChIKey is LRPBHJGFNATMLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4/c1-2-3-10(14)6-9-7-12-13(19-5-4-18-12)8-11(9)15(16)17/h7-8,10H,2-6,14H2,1H3.
What are the key properties of 1-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)pentan-2-amine?
1-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)pentan-2-amine has a molecular weight of 266.30 g/mol, XLogP of 2.04, 5 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)pentan-2-amine is sourced from PubChem (CID 63196388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).