N-[(3-bromo-5-nitrophenyl)methyl]-2,5-dimethylpyrrol-1-amine

C13H14BrN3O2 — CID 103350893

IUPACN-[(3-bromo-5-nitrophenyl)methyl]-2,5-dimethylpyrrol-1-amine
SMILESCc1ccc(C)n1NCc1cc(Br)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H14BrN3O2/c1-9-3-4-10(2)16(9)15-8-11-5-12(14)7-13(6-11)17(18)19/h3-7,15H,8H2,1-2H3
InChIKeyYGRPRNPQLXJOMM-UHFFFAOYSA-N
MW324.18 g/mol
LogP3.52
Rot. Bonds4

About N-[(3-bromo-5-nitrophenyl)methyl]-2,5-dimethylpyrrol-1-amine

N-[(3-bromo-5-nitrophenyl)methyl]-2,5-dimethylpyrrol-1-amine (PubChem CID 103350893) has the molecular formula C13H14BrN3O2 and a molecular weight of 324.18 g/mol. Its IUPAC name is N-[(3-bromo-5-nitrophenyl)methyl]-2,5-dimethylpyrrol-1-amine.

Molecular Properties

Compound NameN-[(3-bromo-5-nitrophenyl)methyl]-2,5-dimethylpyrrol-1-amine
PubChem CID103350893
Molecular FormulaC13H14BrN3O2
Molecular Weight324.18 g/mol
Exact Mass323.03
IUPAC NameN-[(3-bromo-5-nitrophenyl)methyl]-2,5-dimethylpyrrol-1-amine
SMILESCc1ccc(C)n1NCc1cc(Br)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H14BrN3O2/c1-9-3-4-10(2)16(9)15-8-11-5-12(14)7-13(6-11)17(18)19/h3-7,15H,8H2,1-2H3
InChIKeyYGRPRNPQLXJOMM-UHFFFAOYSA-N
XLogP3.52
TPSA60.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.18
LogP ≤ 53.52
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-bromo-5-nitrophenyl)methyl]-2-methylaniline
CID 103350523
N-[(3-bromo-5-nitrophenyl)methyl]-2,6-difluoroaniline
CID 103350543
(1R)-N-[(3-bromo-5-nitrophenyl)methyl]-1-phenylethanamine
CID 103350814
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]-1-(4-fluorophenyl)methanamine
CID 103350496
N-[(3-bromo-5-nitrophenyl)methyl]-1-pyridin-4-ylmethanamine
CID 103350535
N-[(3-bromo-5-nitrophenyl)methyl]-1-(3-fluorophenyl)ethanamine
CID 103350684
N-[(3-bromo-5-nitrophenyl)methyl]-2-fluoroaniline
CID 103350497
N-[(3-bromo-5-nitrophenyl)methyl]-3-methoxyaniline
CID 103350517
N-[(3-bromo-5-nitrophenyl)methyl]-4-chloroaniline
CID 103350487
N-[(4-chloro-3-nitrophenyl)methyl]-2,5-dimethylpyrrol-1-amine
CID 115558178

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-5-nitrophenyl)methyl]-2,5-dimethylpyrrol-1-amine?
The IUPAC name of N-[(3-bromo-5-nitrophenyl)methyl]-2,5-dimethylpyrrol-1-amine (CID 103350893) is N-[(3-bromo-5-nitrophenyl)methyl]-2,5-dimethylpyrrol-1-amine.
What is the SMILES notation for N-[(3-bromo-5-nitrophenyl)methyl]-2,5-dimethylpyrrol-1-amine?
The canonical SMILES for N-[(3-bromo-5-nitrophenyl)methyl]-2,5-dimethylpyrrol-1-amine is Cc1ccc(C)n1NCc1cc(Br)cc([N+](=O)[O-])c1.
What is the InChIKey of N-[(3-bromo-5-nitrophenyl)methyl]-2,5-dimethylpyrrol-1-amine?
The InChIKey is YGRPRNPQLXJOMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3O2/c1-9-3-4-10(2)16(9)15-8-11-5-12(14)7-13(6-11)17(18)19/h3-7,15H,8H2,1-2H3.
What are the key properties of N-[(3-bromo-5-nitrophenyl)methyl]-2,5-dimethylpyrrol-1-amine?
N-[(3-bromo-5-nitrophenyl)methyl]-2,5-dimethylpyrrol-1-amine has a molecular weight of 324.18 g/mol, XLogP of 3.52, 4 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]-2,5-dimethylpyrrol-1-amine is sourced from PubChem (CID 103350893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).