N-[(3-bromo-5-nitrophenyl)methyl]-2-methylaniline

C14H13BrN2O2 — CID 103350523

IUPACN-[(3-bromo-5-nitrophenyl)methyl]-2-methylaniline
SMILESCc1ccccc1NCc1cc(Br)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H13BrN2O2/c1-10-4-2-3-5-14(10)16-9-11-6-12(15)8-13(7-11)17(18)19/h2-8,16H,9H2,1H3
InChIKeyUOIQXMVNBRSPOB-UHFFFAOYSA-N
MW321.17 g/mol
LogP4.28
Rot. Bonds4

About N-[(3-bromo-5-nitrophenyl)methyl]-2-methylaniline

N-[(3-bromo-5-nitrophenyl)methyl]-2-methylaniline (PubChem CID 103350523) has the molecular formula C14H13BrN2O2 and a molecular weight of 321.17 g/mol. Its IUPAC name is N-[(3-bromo-5-nitrophenyl)methyl]-2-methylaniline.

Molecular Properties

Compound NameN-[(3-bromo-5-nitrophenyl)methyl]-2-methylaniline
PubChem CID103350523
Molecular FormulaC14H13BrN2O2
Molecular Weight321.17 g/mol
Exact Mass320.02
IUPAC NameN-[(3-bromo-5-nitrophenyl)methyl]-2-methylaniline
SMILESCc1ccccc1NCc1cc(Br)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H13BrN2O2/c1-10-4-2-3-5-14(10)16-9-11-6-12(15)8-13(7-11)17(18)19/h2-8,16H,9H2,1H3
InChIKeyUOIQXMVNBRSPOB-UHFFFAOYSA-N
XLogP4.28
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.17
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-bromo-5-nitrophenyl)methyl]-2-ethylaniline
CID 103350508
N-[(3-bromo-5-nitrophenyl)methyl]-2,4-dimethylaniline
CID 103350428
N-[(3-bromo-5-nitrophenyl)methyl]-2-fluoroaniline
CID 103350497
3-[(3-bromo-5-nitrophenyl)methylamino]-4-methylbenzonitrile
CID 103350743
4-bromo-N-[(3-bromo-5-nitrophenyl)methyl]-2-chloroaniline
CID 103350554
N-[(3-bromo-5-fluorophenyl)methyl]-2-methylaniline
CID 79710755
N-[(3-bromo-5-nitrophenyl)methyl]-2,6-difluoroaniline
CID 103350543
N-[(3-bromo-5-nitrophenyl)methyl]-2,5-dimethylpyrrol-1-amine
CID 103350893
N-[(3-fluoro-5-nitrophenyl)methyl]-2,3-dimethylaniline
CID 115980289
N-[(3-bromo-5-nitrophenyl)methyl]thiophen-3-amine
CID 103350889
N-[(3-bromo-5-nitrophenyl)methyl]-3-methoxyaniline
CID 103350517
N-[(3-bromo-5-nitrophenyl)methyl]-2-chloro-4-iodoaniline
CID 107606555

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-5-nitrophenyl)methyl]-2-methylaniline?
The IUPAC name of N-[(3-bromo-5-nitrophenyl)methyl]-2-methylaniline (CID 103350523) is N-[(3-bromo-5-nitrophenyl)methyl]-2-methylaniline.
What is the SMILES notation for N-[(3-bromo-5-nitrophenyl)methyl]-2-methylaniline?
The canonical SMILES for N-[(3-bromo-5-nitrophenyl)methyl]-2-methylaniline is Cc1ccccc1NCc1cc(Br)cc([N+](=O)[O-])c1.
What is the InChIKey of N-[(3-bromo-5-nitrophenyl)methyl]-2-methylaniline?
The InChIKey is UOIQXMVNBRSPOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN2O2/c1-10-4-2-3-5-14(10)16-9-11-6-12(15)8-13(7-11)17(18)19/h2-8,16H,9H2,1H3.
What are the key properties of N-[(3-bromo-5-nitrophenyl)methyl]-2-methylaniline?
N-[(3-bromo-5-nitrophenyl)methyl]-2-methylaniline has a molecular weight of 321.17 g/mol, XLogP of 4.28, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-5-nitrophenyl)methyl]-2-methylaniline is sourced from PubChem (CID 103350523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).