N-[(4-bromophenyl)methyl]-5-methyl-4-nitropyridin-2-amine

C13H12BrN3O2 — CID 83266878

IUPACN-[(4-bromophenyl)methyl]-5-methyl-4-nitropyridin-2-amine
SMILESCc1cnc(NCc2ccc(Br)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H12BrN3O2/c1-9-7-15-13(6-12(9)17(18)19)16-8-10-2-4-11(14)5-3-10/h2-7H,8H2,1H3,(H,15,16)
InChIKeyQPHDIQYWVNIIHN-UHFFFAOYSA-N
MW322.16 g/mol
LogP3.67
Rot. Bonds4

About N-[(4-bromophenyl)methyl]-5-methyl-4-nitropyridin-2-amine

N-[(4-bromophenyl)methyl]-5-methyl-4-nitropyridin-2-amine (PubChem CID 83266878) has the molecular formula C13H12BrN3O2 and a molecular weight of 322.16 g/mol. Its IUPAC name is N-[(4-bromophenyl)methyl]-5-methyl-4-nitropyridin-2-amine.

Molecular Properties

Compound NameN-[(4-bromophenyl)methyl]-5-methyl-4-nitropyridin-2-amine
PubChem CID83266878
Molecular FormulaC13H12BrN3O2
Molecular Weight322.16 g/mol
Exact Mass321.01
IUPAC NameN-[(4-bromophenyl)methyl]-5-methyl-4-nitropyridin-2-amine
SMILESCc1cnc(NCc2ccc(Br)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H12BrN3O2/c1-9-7-15-13(6-12(9)17(18)19)16-8-10-2-4-11(14)5-3-10/h2-7H,8H2,1H3,(H,15,16)
InChIKeyQPHDIQYWVNIIHN-UHFFFAOYSA-N
XLogP3.67
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.16
LogP ≤ 53.67
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

4-[[(5-methyl-4-nitro-2-pyridinyl)amino]methyl]phenol
CID 114332551
5-methyl-4-nitro-N-(pyridin-4-ylmethyl)pyridin-2-amine
CID 83267359
N-[(4-bromothiophen-2-yl)methyl]-5-methyl-4-nitropyridin-2-amine
CID 83268193
N-[(5-bromothiophen-2-yl)methyl]-5-methyl-4-nitropyridin-2-amine
CID 83268566
[4-[[(4-methyl-5-nitro-2-pyridinyl)amino]methyl]phenyl]methanol
CID 107232424
N-ethyl-5-methyl-4-nitropyridin-2-amine
CID 15372751
N-[(4-bromo-3-fluorophenyl)methyl]-4-methyl-5-nitropyridin-2-amine
CID 133342970
N-[[2-(aminomethyl)phenyl]methyl]-5-methyl-4-nitropyridin-2-amine
CID 83271433
5-methyl-4-nitro-N-(2-phenylethyl)pyridin-2-amine
CID 83267358
N-[(2,5-difluorophenyl)methyl]-5-methyl-4-nitropyridin-2-amine
CID 83267602
N-[(5-bromo-2-fluorophenyl)methyl]-4-methyl-5-nitropyridin-2-amine
CID 79174054
5-methyl-N-[2-(2-methylpyrazol-3-yl)ethyl]-4-nitropyridin-2-amine
CID 103007831

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromophenyl)methyl]-5-methyl-4-nitropyridin-2-amine?
The IUPAC name of N-[(4-bromophenyl)methyl]-5-methyl-4-nitropyridin-2-amine (CID 83266878) is N-[(4-bromophenyl)methyl]-5-methyl-4-nitropyridin-2-amine.
What is the SMILES notation for N-[(4-bromophenyl)methyl]-5-methyl-4-nitropyridin-2-amine?
The canonical SMILES for N-[(4-bromophenyl)methyl]-5-methyl-4-nitropyridin-2-amine is Cc1cnc(NCc2ccc(Br)cc2)cc1[N+](=O)[O-].
What is the InChIKey of N-[(4-bromophenyl)methyl]-5-methyl-4-nitropyridin-2-amine?
The InChIKey is QPHDIQYWVNIIHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN3O2/c1-9-7-15-13(6-12(9)17(18)19)16-8-10-2-4-11(14)5-3-10/h2-7H,8H2,1H3,(H,15,16).
What are the key properties of N-[(4-bromophenyl)methyl]-5-methyl-4-nitropyridin-2-amine?
N-[(4-bromophenyl)methyl]-5-methyl-4-nitropyridin-2-amine has a molecular weight of 322.16 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromophenyl)methyl]-5-methyl-4-nitropyridin-2-amine is sourced from PubChem (CID 83266878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).