2-[(4-bromophenyl)methoxymethyl]-4-nitroaniline

C14H13BrN2O3 — CID 82832055

IUPAC2-[(4-bromophenyl)methoxymethyl]-4-nitroaniline
SMILESNc1ccc([N+](=O)[O-])cc1COCc1ccc(Br)cc1
InChIInChI=1S/C14H13BrN2O3/c15-12-3-1-10(2-4-12)8-20-9-11-7-13(17(18)19)5-6-14(11)16/h1-7H,8-9,16H2
InChIKeyVZQYGQUDMWMCPF-UHFFFAOYSA-N
MW337.17 g/mol
LogP3.66
Rot. Bonds5

About 2-[(4-bromophenyl)methoxymethyl]-4-nitroaniline

2-[(4-bromophenyl)methoxymethyl]-4-nitroaniline (PubChem CID 82832055) has the molecular formula C14H13BrN2O3 and a molecular weight of 337.17 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methoxymethyl]-4-nitroaniline.

Molecular Properties

Compound Name2-[(4-bromophenyl)methoxymethyl]-4-nitroaniline
PubChem CID82832055
Molecular FormulaC14H13BrN2O3
Molecular Weight337.17 g/mol
Exact Mass336.01
IUPAC Name2-[(4-bromophenyl)methoxymethyl]-4-nitroaniline
SMILESNc1ccc([N+](=O)[O-])cc1COCc1ccc(Br)cc1
InChIInChI=1S/C14H13BrN2O3/c15-12-3-1-10(2-4-12)8-20-9-11-7-13(17(18)19)5-6-14(11)16/h1-7H,8-9,16H2
InChIKeyVZQYGQUDMWMCPF-UHFFFAOYSA-N
XLogP3.66
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.17
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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-[(3-methoxyphenyl)methoxymethyl]-4-nitroaniline
CID 62195249
2-(2-methylpropoxymethyl)-4-nitroaniline
CID 62193923
4-nitro-2-(2-propan-2-yloxyethoxymethyl)aniline
CID 62193048
2-(cyclopropylmethoxymethyl)-4-nitroaniline
CID 62194301
2-[(2-hydroxy-5-nitrophenyl)methoxymethyl]-4-nitrophenol
CID 56975056
4-nitro-2-propylaniline
CID 21492038
4-nitro-2-[(3-nitrophenoxy)methyl]aniline
CID 62195790
2-[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]ethanamine
CID 60904816
2-[(4-iodophenoxy)methyl]-4-nitroaniline
CID 62194495
2-bromo-5-[(4-bromophenyl)methoxymethyl]aniline
CID 82827974
4-chloro-2-fluoro-1-[(4-nitrophenyl)methoxymethyl]benzene
CID 155534061
4-nitro-2-[(2,4,6-trimethylphenoxy)methyl]aniline
CID 62188360

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methoxymethyl]-4-nitroaniline?
The IUPAC name of 2-[(4-bromophenyl)methoxymethyl]-4-nitroaniline (CID 82832055) is 2-[(4-bromophenyl)methoxymethyl]-4-nitroaniline.
What is the SMILES notation for 2-[(4-bromophenyl)methoxymethyl]-4-nitroaniline?
The canonical SMILES for 2-[(4-bromophenyl)methoxymethyl]-4-nitroaniline is Nc1ccc([N+](=O)[O-])cc1COCc1ccc(Br)cc1.
What is the InChIKey of 2-[(4-bromophenyl)methoxymethyl]-4-nitroaniline?
The InChIKey is VZQYGQUDMWMCPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN2O3/c15-12-3-1-10(2-4-12)8-20-9-11-7-13(17(18)19)5-6-14(11)16/h1-7H,8-9,16H2.
What are the key properties of 2-[(4-bromophenyl)methoxymethyl]-4-nitroaniline?
2-[(4-bromophenyl)methoxymethyl]-4-nitroaniline has a molecular weight of 337.17 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)methoxymethyl]-4-nitroaniline is sourced from PubChem (CID 82832055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).