N-[(7-nitro-1,3-benzodioxol-5-yl)methyl]propan-2-amine

C11H14N2O4 — CID 116987853

IUPACN-[(7-nitro-1,3-benzodioxol-5-yl)methyl]propan-2-amine
SMILESCC(C)NCc1cc2c(c([N+](=O)[O-])c1)OCO2
InChIInChI=1S/C11H14N2O4/c1-7(2)12-5-8-3-9(13(14)15)11-10(4-8)16-6-17-11/h3-4,7,12H,5-6H2,1-2H3
InChIKeyJMJNHNYKWXDYKY-UHFFFAOYSA-N
MW238.24 g/mol
LogP1.82
Rot. Bonds4

About N-[(7-nitro-1,3-benzodioxol-5-yl)methyl]propan-2-amine

N-[(7-nitro-1,3-benzodioxol-5-yl)methyl]propan-2-amine (PubChem CID 116987853) has the molecular formula C11H14N2O4 and a molecular weight of 238.24 g/mol. Its IUPAC name is N-[(7-nitro-1,3-benzodioxol-5-yl)methyl]propan-2-amine.

Molecular Properties

Compound NameN-[(7-nitro-1,3-benzodioxol-5-yl)methyl]propan-2-amine
PubChem CID116987853
Molecular FormulaC11H14N2O4
Molecular Weight238.24 g/mol
Exact Mass238.10
IUPAC NameN-[(7-nitro-1,3-benzodioxol-5-yl)methyl]propan-2-amine
SMILESCC(C)NCc1cc2c(c([N+](=O)[O-])c1)OCO2
InChIInChI=1S/C11H14N2O4/c1-7(2)12-5-8-3-9(13(14)15)11-10(4-8)16-6-17-11/h3-4,7,12H,5-6H2,1-2H3
InChIKeyJMJNHNYKWXDYKY-UHFFFAOYSA-N
XLogP1.82
TPSA73.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 51.82
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-(7-nitro-1,3-benzodioxol-5-yl)propan-2-one
CID 116987901
3-[(7-nitro-1,3-benzodioxol-5-yl)methyl]piperidine
CID 116987864
N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3-methylbutan-2-amine
CID 113218807
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-3-methylpentan-2-amine
CID 54949952
7-nitro-1,3-benzodioxole-5-carboxamide
CID 116987947
methyl (2S)-2-[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]-3-methylbutanoate
CID 104864935
4-(1,3-benzodioxol-5-ylmethylamino)-3-nitro-N-propan-2-ylbenzamide
CID 46681407
methyl 2-[(7-chloro-1,3-benzodioxol-5-yl)methylamino]propanoate
CID 60780671
N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]propan-2-amine
CID 60657642
2-N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-N,1-N,3-trimethylbutane-1,2-diamine
CID 61476848
(1R)-1-(6-nitro-1,3-benzodioxol-5-yl)propan-1-amine
CID 131422553
N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-piperidin-1-ylpropan-2-amine
CID 43749089

Frequently Asked Questions

What is the IUPAC name of N-[(7-nitro-1,3-benzodioxol-5-yl)methyl]propan-2-amine?
The IUPAC name of N-[(7-nitro-1,3-benzodioxol-5-yl)methyl]propan-2-amine (CID 116987853) is N-[(7-nitro-1,3-benzodioxol-5-yl)methyl]propan-2-amine.
What is the SMILES notation for N-[(7-nitro-1,3-benzodioxol-5-yl)methyl]propan-2-amine?
The canonical SMILES for N-[(7-nitro-1,3-benzodioxol-5-yl)methyl]propan-2-amine is CC(C)NCc1cc2c(c([N+](=O)[O-])c1)OCO2.
What is the InChIKey of N-[(7-nitro-1,3-benzodioxol-5-yl)methyl]propan-2-amine?
The InChIKey is JMJNHNYKWXDYKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O4/c1-7(2)12-5-8-3-9(13(14)15)11-10(4-8)16-6-17-11/h3-4,7,12H,5-6H2,1-2H3.
What are the key properties of N-[(7-nitro-1,3-benzodioxol-5-yl)methyl]propan-2-amine?
N-[(7-nitro-1,3-benzodioxol-5-yl)methyl]propan-2-amine has a molecular weight of 238.24 g/mol, XLogP of 1.82, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7-nitro-1,3-benzodioxol-5-yl)methyl]propan-2-amine is sourced from PubChem (CID 116987853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).