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

C12H15BrN2O3 — CID 60882373

IUPACN-[[4-(2-bromoprop-2-enoxy)-3-nitrophenyl]methyl]ethanamine
SMILESC=C(Br)COc1ccc(CNCC)cc1[N+](=O)[O-]
InChIInChI=1S/C12H15BrN2O3/c1-3-14-7-10-4-5-12(18-8-9(2)13)11(6-10)15(16)17/h4-6,14H,2-3,7-8H2,1H3
InChIKeyYWBVUUMKINOKHO-UHFFFAOYSA-N
MW315.17 g/mol
LogP2.99
Rot. Bonds7

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

N-[[4-(2-bromoprop-2-enoxy)-3-nitrophenyl]methyl]ethanamine (PubChem CID 60882373) has the molecular formula C12H15BrN2O3 and a molecular weight of 315.17 g/mol. Its IUPAC name is N-[[4-(2-bromoprop-2-enoxy)-3-nitrophenyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[4-(2-bromoprop-2-enoxy)-3-nitrophenyl]methyl]ethanamine
PubChem CID60882373
Molecular FormulaC12H15BrN2O3
Molecular Weight315.17 g/mol
Exact Mass314.03
IUPAC NameN-[[4-(2-bromoprop-2-enoxy)-3-nitrophenyl]methyl]ethanamine
SMILESC=C(Br)COc1ccc(CNCC)cc1[N+](=O)[O-]
InChIInChI=1S/C12H15BrN2O3/c1-3-14-7-10-4-5-12(18-8-9(2)13)11(6-10)15(16)17/h4-6,14H,2-3,7-8H2,1H3
InChIKeyYWBVUUMKINOKHO-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-[[3-(2-bromoprop-2-enoxy)-4-nitrophenyl]methyl]ethanamine
CID 55041393
N-[[4-(2-methylprop-2-enoxy)-3-nitrophenyl]methyl]ethanamine
CID 60882941
N-[(3-nitro-4-propoxyphenyl)methyl]ethanamine
CID 43277766
[4-(2-bromoprop-2-enoxy)-3-nitrophenyl]methanamine
CID 60879824
3-[4-(ethylaminomethyl)-2-nitrophenoxy]-N,N-dimethylpropanamide
CID 60958265
N-[[3-(2-bromoprop-2-enoxy)-4-nitrophenyl]methyl]-2-methoxyethanamine
CID 63060469
N-[[4-(3,3-dimethylbutoxy)-3-nitrophenyl]methyl]ethanamine
CID 61481455
5-[4-(ethylaminomethyl)-2-nitrophenoxy]pentan-1-ol
CID 62229147
1-[4-(ethylaminomethyl)-2-nitrophenoxy]-2,3-dimethylbutan-2-ol
CID 114491610
2-methoxy-N-[[4-(2-methylprop-2-enoxy)-3-nitrophenyl]methyl]ethanamine
CID 63057045
N-[[4-(cyclobutylmethoxy)-3-nitrophenyl]methyl]ethanamine
CID 65460286
4-[4-(ethylaminomethyl)-2-nitrophenoxy]-N-methylbutanamide
CID 63890093

Frequently Asked Questions

What is the IUPAC name of N-[[4-(2-bromoprop-2-enoxy)-3-nitrophenyl]methyl]ethanamine?
The IUPAC name of N-[[4-(2-bromoprop-2-enoxy)-3-nitrophenyl]methyl]ethanamine (CID 60882373) is N-[[4-(2-bromoprop-2-enoxy)-3-nitrophenyl]methyl]ethanamine.
What is the SMILES notation for N-[[4-(2-bromoprop-2-enoxy)-3-nitrophenyl]methyl]ethanamine?
The canonical SMILES for N-[[4-(2-bromoprop-2-enoxy)-3-nitrophenyl]methyl]ethanamine is C=C(Br)COc1ccc(CNCC)cc1[N+](=O)[O-].
What is the InChIKey of N-[[4-(2-bromoprop-2-enoxy)-3-nitrophenyl]methyl]ethanamine?
The InChIKey is YWBVUUMKINOKHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O3/c1-3-14-7-10-4-5-12(18-8-9(2)13)11(6-10)15(16)17/h4-6,14H,2-3,7-8H2,1H3.
What are the key properties of N-[[4-(2-bromoprop-2-enoxy)-3-nitrophenyl]methyl]ethanamine?
N-[[4-(2-bromoprop-2-enoxy)-3-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-[[4-(2-bromoprop-2-enoxy)-3-nitrophenyl]methyl]ethanamine is sourced from PubChem (CID 60882373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).