N-[[3-(2-bromoprop-2-enoxy)-4-nitrophenyl]methyl]ethanamine

C12H15BrN2O3 — CID 55041393

IUPACN-[[3-(2-bromoprop-2-enoxy)-4-nitrophenyl]methyl]ethanamine
SMILESC=C(Br)COc1cc(CNCC)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H15BrN2O3/c1-3-14-7-10-4-5-11(15(16)17)12(6-10)18-8-9(2)13/h4-6,14H,2-3,7-8H2,1H3
InChIKeyGUBOKHNMPHEXGU-UHFFFAOYSA-N
MW315.17 g/mol
LogP2.99
Rot. Bonds7

About N-[[3-(2-bromoprop-2-enoxy)-4-nitrophenyl]methyl]ethanamine

N-[[3-(2-bromoprop-2-enoxy)-4-nitrophenyl]methyl]ethanamine (PubChem CID 55041393) has the molecular formula C12H15BrN2O3 and a molecular weight of 315.17 g/mol. Its IUPAC name is N-[[3-(2-bromoprop-2-enoxy)-4-nitrophenyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[3-(2-bromoprop-2-enoxy)-4-nitrophenyl]methyl]ethanamine
PubChem CID55041393
Molecular FormulaC12H15BrN2O3
Molecular Weight315.17 g/mol
Exact Mass314.03
IUPAC NameN-[[3-(2-bromoprop-2-enoxy)-4-nitrophenyl]methyl]ethanamine
SMILESC=C(Br)COc1cc(CNCC)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H15BrN2O3/c1-3-14-7-10-4-5-11(15(16)17)12(6-10)18-8-9(2)13/h4-6,14H,2-3,7-8H2,1H3
InChIKeyGUBOKHNMPHEXGU-UHFFFAOYSA-N
XLogP2.99
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.17
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

N-[[4-(2-bromoprop-2-enoxy)-3-nitrophenyl]methyl]ethanamine
CID 60882373
N-[[3-(2-bromoprop-2-enoxy)-4-nitrophenyl]methyl]-2-methoxyethanamine
CID 63060469
N-[[4-(2-methylprop-2-enoxy)-3-nitrophenyl]methyl]ethanamine
CID 60882941
N-[[3-(4-methoxybutoxy)-4-nitrophenyl]methyl]ethanamine
CID 104647008
N-[[3-(2-ethylsulfonylethoxy)-4-nitrophenyl]methyl]ethanamine
CID 62116392
6-[5-(ethylaminomethyl)-2-nitrophenoxy]hexan-1-ol
CID 107702531
N-[[3-(2-methylsulfonylethoxy)-4-nitrophenyl]methyl]ethanamine
CID 62116916
N-[[3-(2-chloroprop-2-enoxy)-4-nitrophenyl]methyl]-2-methylpropan-1-amine
CID 63061009
N-[[3-(3-methylsulfonylpropoxy)-4-nitrophenyl]methyl]ethanamine
CID 63191055
N-[[3-(2-methylpentoxy)-4-nitrophenyl]methyl]ethanamine
CID 62264999
2-methyl-N-[[3-(2-methylidenebutoxy)-4-nitrophenyl]methyl]propan-2-amine
CID 66045430
N-[[3-[2-(2-methylpropoxy)ethoxy]-4-nitrophenyl]methyl]ethanamine
CID 106450084

Frequently Asked Questions

What is the IUPAC name of N-[[3-(2-bromoprop-2-enoxy)-4-nitrophenyl]methyl]ethanamine?
The IUPAC name of N-[[3-(2-bromoprop-2-enoxy)-4-nitrophenyl]methyl]ethanamine (CID 55041393) is N-[[3-(2-bromoprop-2-enoxy)-4-nitrophenyl]methyl]ethanamine.
What is the SMILES notation for N-[[3-(2-bromoprop-2-enoxy)-4-nitrophenyl]methyl]ethanamine?
The canonical SMILES for N-[[3-(2-bromoprop-2-enoxy)-4-nitrophenyl]methyl]ethanamine is C=C(Br)COc1cc(CNCC)ccc1[N+](=O)[O-].
What is the InChIKey of N-[[3-(2-bromoprop-2-enoxy)-4-nitrophenyl]methyl]ethanamine?
The InChIKey is GUBOKHNMPHEXGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O3/c1-3-14-7-10-4-5-11(15(16)17)12(6-10)18-8-9(2)13/h4-6,14H,2-3,7-8H2,1H3.
What are the key properties of N-[[3-(2-bromoprop-2-enoxy)-4-nitrophenyl]methyl]ethanamine?
N-[[3-(2-bromoprop-2-enoxy)-4-nitrophenyl]methyl]ethanamine has a molecular weight of 315.17 g/mol, XLogP of 2.99, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(2-bromoprop-2-enoxy)-4-nitrophenyl]methyl]ethanamine is sourced from PubChem (CID 55041393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).