N-[(3-bromo-5-nitrophenyl)methyl]-3-methoxyaniline

C14H13BrN2O3 — CID 103350517

IUPACN-[(3-bromo-5-nitrophenyl)methyl]-3-methoxyaniline
SMILESCOc1cccc(NCc2cc(Br)cc([N+](=O)[O-])c2)c1
InChIInChI=1S/C14H13BrN2O3/c1-20-14-4-2-3-12(8-14)16-9-10-5-11(15)7-13(6-10)17(18)19/h2-8,16H,9H2,1H3
InChIKeyOACZBGDTDFJSSA-UHFFFAOYSA-N
MW337.17 g/mol
LogP3.98
Rot. Bonds5

About N-[(3-bromo-5-nitrophenyl)methyl]-3-methoxyaniline

N-[(3-bromo-5-nitrophenyl)methyl]-3-methoxyaniline (PubChem CID 103350517) has the molecular formula C14H13BrN2O3 and a molecular weight of 337.17 g/mol. Its IUPAC name is N-[(3-bromo-5-nitrophenyl)methyl]-3-methoxyaniline.

Molecular Properties

Compound NameN-[(3-bromo-5-nitrophenyl)methyl]-3-methoxyaniline
PubChem CID103350517
Molecular FormulaC14H13BrN2O3
Molecular Weight337.17 g/mol
Exact Mass336.01
IUPAC NameN-[(3-bromo-5-nitrophenyl)methyl]-3-methoxyaniline
SMILESCOc1cccc(NCc2cc(Br)cc([N+](=O)[O-])c2)c1
InChIInChI=1S/C14H13BrN2O3/c1-20-14-4-2-3-12(8-14)16-9-10-5-11(15)7-13(6-10)17(18)19/h2-8,16H,9H2,1H3
InChIKeyOACZBGDTDFJSSA-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

3-bromo-5-methoxy-N-[(4-nitrophenyl)methyl]aniline
CID 82857528
2,6-dibromo-N-[(3-methoxy-5-nitrophenyl)methyl]aniline
CID 107598994
N-[(3-bromo-5-nitrophenyl)methyl]-2,6-difluoroaniline
CID 103350543
N-[(3-bromo-5-nitrophenyl)methyl]-4-chloroaniline
CID 103350487
1-N-[(3-bromo-5-nitrophenyl)methyl]-4-N,4-N-dimethylbenzene-1,4-diamine
CID 103350593
4-bromo-N-[(3-methoxyphenyl)methyl]-3-nitroaniline
CID 79768135
N-[(3-bromo-5-nitrophenyl)methyl]-2-methylaniline
CID 103350523
N-[(3-bromo-5-nitrophenyl)methyl]thiophen-3-amine
CID 103350889
3-methoxy-N-[(2-nitrophenyl)methyl]aniline
CID 28585602
3-methoxy-N-[(4-methoxyphenyl)methyl]-5-nitroaniline
CID 80530893
N-[(3-bromo-5-nitrophenyl)methyl]-2-ethylaniline
CID 103350508
N-[(3-methoxy-5-nitrophenyl)methyl]-3,4-dimethylaniline
CID 81145275

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-5-nitrophenyl)methyl]-3-methoxyaniline?
The IUPAC name of N-[(3-bromo-5-nitrophenyl)methyl]-3-methoxyaniline (CID 103350517) is N-[(3-bromo-5-nitrophenyl)methyl]-3-methoxyaniline.
What is the SMILES notation for N-[(3-bromo-5-nitrophenyl)methyl]-3-methoxyaniline?
The canonical SMILES for N-[(3-bromo-5-nitrophenyl)methyl]-3-methoxyaniline is COc1cccc(NCc2cc(Br)cc([N+](=O)[O-])c2)c1.
What is the InChIKey of N-[(3-bromo-5-nitrophenyl)methyl]-3-methoxyaniline?
The InChIKey is OACZBGDTDFJSSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN2O3/c1-20-14-4-2-3-12(8-14)16-9-10-5-11(15)7-13(6-10)17(18)19/h2-8,16H,9H2,1H3.
What are the key properties of N-[(3-bromo-5-nitrophenyl)methyl]-3-methoxyaniline?
N-[(3-bromo-5-nitrophenyl)methyl]-3-methoxyaniline 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-5-nitrophenyl)methyl]-3-methoxyaniline is sourced from PubChem (CID 103350517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).