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

C15H15BrN2O3 — CID 62503504

IUPAC2-(4-bromophenoxy)-N-[(3-nitrophenyl)methyl]ethanamine
SMILESO=[N+]([O-])c1cccc(CNCCOc2ccc(Br)cc2)c1
InChIInChI=1S/C15H15BrN2O3/c16-13-4-6-15(7-5-13)21-9-8-17-11-12-2-1-3-14(10-12)18(19)20/h1-7,10,17H,8-9,11H2
InChIKeyNXGPAZHDLRQWTK-UHFFFAOYSA-N
MW351.20 g/mol
LogP3.53
Rot. Bonds7

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

2-(4-bromophenoxy)-N-[(3-nitrophenyl)methyl]ethanamine (PubChem CID 62503504) has the molecular formula C15H15BrN2O3 and a molecular weight of 351.20 g/mol. Its IUPAC name is 2-(4-bromophenoxy)-N-[(3-nitrophenyl)methyl]ethanamine.

Molecular Properties

Compound Name2-(4-bromophenoxy)-N-[(3-nitrophenyl)methyl]ethanamine
PubChem CID62503504
Molecular FormulaC15H15BrN2O3
Molecular Weight351.20 g/mol
Exact Mass350.03
IUPAC Name2-(4-bromophenoxy)-N-[(3-nitrophenyl)methyl]ethanamine
SMILESO=[N+]([O-])c1cccc(CNCCOc2ccc(Br)cc2)c1
InChIInChI=1S/C15H15BrN2O3/c16-13-4-6-15(7-5-13)21-9-8-17-11-12-2-1-3-14(10-12)18(19)20/h1-7,10,17H,8-9,11H2
InChIKeyNXGPAZHDLRQWTK-UHFFFAOYSA-N
XLogP3.53
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.20
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

2-(4-methoxyphenoxy)-N-[(3-nitrophenyl)methyl]ethanamine
CID 51244377
N-[(3-fluorophenyl)methyl]-2-(4-nitrophenoxy)ethanamine
CID 61031608
2-(4-bromophenoxy)-N-[(3-methoxyphenyl)methyl]ethanamine
CID 60690670
3-[(3-nitrophenyl)methylamino]propyl acetate
CID 82532863
N-[(3,4-dibromophenyl)methyl]-1-(3-nitrophenyl)methanamine
CID 115693133
2-(4-bromophenoxy)-N-[(4-methoxyphenyl)methyl]ethanamine
CID 60685867
2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[(3-nitrophenyl)methyl]guanidine
CID 111277283
N-[(3-nitrophenyl)methyl]pent-4-yn-1-amine
CID 115656507
N'-[(3-nitrophenyl)methyl]butane-1,4-diamine
CID 60893430
1-nitro-3-(2-phenoxyethyl)benzene
CID 54538108
N-[(2-bromophenyl)methyl]-1-(3-nitrophenyl)methanamine
CID 61401551
2-(4-nitrophenoxy)-N-(thiophen-3-ylmethyl)ethanamine
CID 55173713

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenoxy)-N-[(3-nitrophenyl)methyl]ethanamine?
The IUPAC name of 2-(4-bromophenoxy)-N-[(3-nitrophenyl)methyl]ethanamine (CID 62503504) is 2-(4-bromophenoxy)-N-[(3-nitrophenyl)methyl]ethanamine.
What is the SMILES notation for 2-(4-bromophenoxy)-N-[(3-nitrophenyl)methyl]ethanamine?
The canonical SMILES for 2-(4-bromophenoxy)-N-[(3-nitrophenyl)methyl]ethanamine is O=[N+]([O-])c1cccc(CNCCOc2ccc(Br)cc2)c1.
What is the InChIKey of 2-(4-bromophenoxy)-N-[(3-nitrophenyl)methyl]ethanamine?
The InChIKey is NXGPAZHDLRQWTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN2O3/c16-13-4-6-15(7-5-13)21-9-8-17-11-12-2-1-3-14(10-12)18(19)20/h1-7,10,17H,8-9,11H2.
What are the key properties of 2-(4-bromophenoxy)-N-[(3-nitrophenyl)methyl]ethanamine?
2-(4-bromophenoxy)-N-[(3-nitrophenyl)methyl]ethanamine has a molecular weight of 351.20 g/mol, XLogP of 3.53, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenoxy)-N-[(3-nitrophenyl)methyl]ethanamine is sourced from PubChem (CID 62503504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).