N-[(3-bromo-4-methoxyphenyl)methyl]-2-nitroaniline

C14H13BrN2O3 — CID 43785461

IUPACN-[(3-bromo-4-methoxyphenyl)methyl]-2-nitroaniline
SMILESCOc1ccc(CNc2ccccc2[N+](=O)[O-])cc1Br
InChIInChI=1S/C14H13BrN2O3/c1-20-14-7-6-10(8-11(14)15)9-16-12-4-2-3-5-13(12)17(18)19/h2-8,16H,9H2,1H3
InChIKeyRLMIRLLIWCNSAV-UHFFFAOYSA-N
MW337.17 g/mol
LogP3.98
Rot. Bonds5

About N-[(3-bromo-4-methoxyphenyl)methyl]-2-nitroaniline

N-[(3-bromo-4-methoxyphenyl)methyl]-2-nitroaniline (PubChem CID 43785461) has the molecular formula C14H13BrN2O3 and a molecular weight of 337.17 g/mol. Its IUPAC name is N-[(3-bromo-4-methoxyphenyl)methyl]-2-nitroaniline.

Molecular Properties

Compound NameN-[(3-bromo-4-methoxyphenyl)methyl]-2-nitroaniline
PubChem CID43785461
Molecular FormulaC14H13BrN2O3
Molecular Weight337.17 g/mol
Exact Mass336.01
IUPAC NameN-[(3-bromo-4-methoxyphenyl)methyl]-2-nitroaniline
SMILESCOc1ccc(CNc2ccccc2[N+](=O)[O-])cc1Br
InChIInChI=1S/C14H13BrN2O3/c1-20-14-7-6-10(8-11(14)15)9-16-12-4-2-3-5-13(12)17(18)19/h2-8,16H,9H2,1H3
InChIKeyRLMIRLLIWCNSAV-UHFFFAOYSA-N
XLogP3.98
TPSA64.40 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 ≤ 53.98
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-fluoro-4-methoxyphenyl)methyl]-2-nitroaniline
CID 60750898
2-bromo-N-[(3-bromo-4-methoxyphenyl)methyl]-4-nitroaniline
CID 43790254
2-[(3-bromo-4-methoxyphenyl)methylamino]benzoic acid
CID 43774574
N-[[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-nitroaniline
CID 12052631
N-[(Z)-(3-bromo-4-methoxyphenyl)methylideneamino]-2-nitroaniline
CID 9059222
N-[(3-bromo-4-methoxyphenyl)methyl]-2-[(dimethylamino)methyl]aniline
CID 43792047
[3-[(2-nitroanilino)methyl]phenyl]methanol
CID 63312075
N-[(4-bromo-3-nitrophenyl)methyl]-2-ethoxyaniline
CID 43758210
N-[(3-bromo-4-methylphenyl)methyl]-2-methoxy-5-nitroaniline
CID 105401254
N-[(4-bromo-3-nitrophenyl)methyl]-2-(methoxymethyl)aniline
CID 43779792
N-[(4-bromo-3-nitrophenyl)methyl]-2-ethylaniline
CID 43764517
3-chloro-2-fluoro-N-[(4-methoxy-3-nitrophenyl)methyl]aniline
CID 28969175

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4-methoxyphenyl)methyl]-2-nitroaniline?
The IUPAC name of N-[(3-bromo-4-methoxyphenyl)methyl]-2-nitroaniline (CID 43785461) is N-[(3-bromo-4-methoxyphenyl)methyl]-2-nitroaniline.
What is the SMILES notation for N-[(3-bromo-4-methoxyphenyl)methyl]-2-nitroaniline?
The canonical SMILES for N-[(3-bromo-4-methoxyphenyl)methyl]-2-nitroaniline is COc1ccc(CNc2ccccc2[N+](=O)[O-])cc1Br.
What is the InChIKey of N-[(3-bromo-4-methoxyphenyl)methyl]-2-nitroaniline?
The InChIKey is RLMIRLLIWCNSAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN2O3/c1-20-14-7-6-10(8-11(14)15)9-16-12-4-2-3-5-13(12)17(18)19/h2-8,16H,9H2,1H3.
What are the key properties of N-[(3-bromo-4-methoxyphenyl)methyl]-2-nitroaniline?
N-[(3-bromo-4-methoxyphenyl)methyl]-2-nitroaniline has a molecular weight of 337.17 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-4-methoxyphenyl)methyl]-2-nitroaniline is sourced from PubChem (CID 43785461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).