1-(3-but-2-enoxy-4-nitrophenyl)-N-methylmethanamine

C12H16N2O3 — CID 76935869

IUPAC1-(3-but-2-enoxy-4-nitrophenyl)-N-methylmethanamine
SMILESCC=CCOc1cc(CNC)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H16N2O3/c1-3-4-7-17-12-8-10(9-13-2)5-6-11(12)14(15)16/h3-6,8,13H,7,9H2,1-2H3
InChIKeyFAFIOAHTIHZAIE-UHFFFAOYSA-N
MW236.27 g/mol
LogP2.27
Rot. Bonds6

About 1-(3-but-2-enoxy-4-nitrophenyl)-N-methylmethanamine

1-(3-but-2-enoxy-4-nitrophenyl)-N-methylmethanamine (PubChem CID 76935869) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is 1-(3-but-2-enoxy-4-nitrophenyl)-N-methylmethanamine.

Molecular Properties

Compound Name1-(3-but-2-enoxy-4-nitrophenyl)-N-methylmethanamine
PubChem CID76935869
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Name1-(3-but-2-enoxy-4-nitrophenyl)-N-methylmethanamine
SMILESCC=CCOc1cc(CNC)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H16N2O3/c1-3-4-7-17-12-8-10(9-13-2)5-6-11(12)14(15)16/h3-6,8,13H,7,9H2,1-2H3
InChIKeyFAFIOAHTIHZAIE-UHFFFAOYSA-N
XLogP2.27
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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

1-(3-methoxy-4-nitrophenyl)-N-methylmethanamine
CID 62114292
1-[3-(cyclopropylmethoxy)-4-nitrophenyl]-N-methylmethanamine
CID 62116913
1-[3-[(E)-3-chloro-2-methylprop-2-enoxy]-4-nitrophenyl]-N-methylmethanamine
CID 114188720
N-methyl-1-[4-nitro-3-(pyridin-4-ylmethoxy)phenyl]methanamine
CID 62115688
5-[5-(methylaminomethyl)-2-nitrophenoxy]pentan-1-ol
CID 62227298
1-[3-(3-methoxy-3-methylbutoxy)-4-nitrophenyl]-N-methylmethanamine
CID 103032761
N-[(4-nitro-3-prop-2-enoxyphenyl)methyl]propan-2-amine
CID 62116749
1-[[5-(methylaminomethyl)-2-nitrophenoxy]methyl]cyclohexan-1-ol
CID 65208374
N-methyl-1-[4-nitro-3-(pyridin-3-ylmethoxy)phenyl]methanamine
CID 62116914
N-methyl-1-[4-nitro-3-(3-pyrrolidin-1-ylpropoxy)phenyl]methanamine
CID 62116382
2-methyl-N-[[3-(3-methylbut-2-enoxy)-4-nitrophenyl]methyl]propan-2-amine
CID 62116755
N-methyl-1-[3-[2-(2-methylpyrazol-3-yl)ethoxy]-4-nitrophenyl]methanamine
CID 102999725

Frequently Asked Questions

What is the IUPAC name of 1-(3-but-2-enoxy-4-nitrophenyl)-N-methylmethanamine?
The IUPAC name of 1-(3-but-2-enoxy-4-nitrophenyl)-N-methylmethanamine (CID 76935869) is 1-(3-but-2-enoxy-4-nitrophenyl)-N-methylmethanamine.
What is the SMILES notation for 1-(3-but-2-enoxy-4-nitrophenyl)-N-methylmethanamine?
The canonical SMILES for 1-(3-but-2-enoxy-4-nitrophenyl)-N-methylmethanamine is CC=CCOc1cc(CNC)ccc1[N+](=O)[O-].
What is the InChIKey of 1-(3-but-2-enoxy-4-nitrophenyl)-N-methylmethanamine?
The InChIKey is FAFIOAHTIHZAIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3/c1-3-4-7-17-12-8-10(9-13-2)5-6-11(12)14(15)16/h3-6,8,13H,7,9H2,1-2H3.
What are the key properties of 1-(3-but-2-enoxy-4-nitrophenyl)-N-methylmethanamine?
1-(3-but-2-enoxy-4-nitrophenyl)-N-methylmethanamine has a molecular weight of 236.27 g/mol, XLogP of 2.27, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-but-2-enoxy-4-nitrophenyl)-N-methylmethanamine is sourced from PubChem (CID 76935869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).