N-[(5-bromo-2-nitrophenyl)methyl]-1-(3-methyl-4-pyridinyl)methanamine

C14H14BrN3O2 — CID 114699069

IUPACN-[(5-bromo-2-nitrophenyl)methyl]-1-(3-methyl-4-pyridinyl)methanamine
SMILESCc1cnccc1CNCc1cc(Br)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H14BrN3O2/c1-10-7-16-5-4-11(10)8-17-9-12-6-13(15)2-3-14(12)18(19)20/h2-7,17H,8-9H2,1H3
InChIKeyOZZPVKLOGVVJNR-UHFFFAOYSA-N
MW336.19 g/mol
LogP3.35
Rot. Bonds5

About N-[(5-bromo-2-nitrophenyl)methyl]-1-(3-methyl-4-pyridinyl)methanamine

N-[(5-bromo-2-nitrophenyl)methyl]-1-(3-methyl-4-pyridinyl)methanamine (PubChem CID 114699069) has the molecular formula C14H14BrN3O2 and a molecular weight of 336.19 g/mol. Its IUPAC name is N-[(5-bromo-2-nitrophenyl)methyl]-1-(3-methyl-4-pyridinyl)methanamine.

Molecular Properties

Compound NameN-[(5-bromo-2-nitrophenyl)methyl]-1-(3-methyl-4-pyridinyl)methanamine
PubChem CID114699069
Molecular FormulaC14H14BrN3O2
Molecular Weight336.19 g/mol
Exact Mass335.03
IUPAC NameN-[(5-bromo-2-nitrophenyl)methyl]-1-(3-methyl-4-pyridinyl)methanamine
SMILESCc1cnccc1CNCc1cc(Br)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H14BrN3O2/c1-10-7-16-5-4-11(10)8-17-9-12-6-13(15)2-3-14(12)18(19)20/h2-7,17H,8-9H2,1H3
InChIKeyOZZPVKLOGVVJNR-UHFFFAOYSA-N
XLogP3.35
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.19
LogP ≤ 53.35
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

1-(5-bromo-2-nitrophenyl)-N-[(4-methyl-3-pyridinyl)methyl]methanamine
CID 114955009
1-(4-bromo-2-nitrophenyl)-N-[(3-methyl-4-pyridinyl)methyl]methanamine
CID 114699049
1-(4-methyl-3-nitrophenyl)-N-[(3-methyl-4-pyridinyl)methyl]methanamine
CID 114699228
1-(5-bromo-2-nitrophenyl)-N-[(5-methyl-1,3-thiazol-2-yl)methyl]methanamine
CID 103859129
1-(5-bromo-2-nitrophenyl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]methanamine
CID 115989333
6-methyl-N-[(3-methyl-4-pyridinyl)methyl]-3-nitropyridin-2-amine
CID 114700820
N-[(5-bromo-2-fluorophenyl)methyl]-1-(5-fluoro-2-nitrophenyl)methanamine
CID 61301011
1-(5-bromo-2-nitrophenyl)-N-[(1-methylcyclopropyl)methyl]methanamine
CID 113340228
N-[(5-bromo-2-nitrophenyl)methyl]-6-chloro-5-methylpyridin-3-amine
CID 103934442
N-[(4-bromothiophen-2-yl)methyl]-1-(3-methyl-4-pyridinyl)methanamine
CID 114698668
5-[(5-bromo-2-nitrophenyl)methylamino]-2-methylphenol
CID 107700878
2-bromo-N-[(5-bromo-2-nitrophenyl)methyl]-5-methylaniline
CID 82761309

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-nitrophenyl)methyl]-1-(3-methyl-4-pyridinyl)methanamine?
The IUPAC name of N-[(5-bromo-2-nitrophenyl)methyl]-1-(3-methyl-4-pyridinyl)methanamine (CID 114699069) is N-[(5-bromo-2-nitrophenyl)methyl]-1-(3-methyl-4-pyridinyl)methanamine.
What is the SMILES notation for N-[(5-bromo-2-nitrophenyl)methyl]-1-(3-methyl-4-pyridinyl)methanamine?
The canonical SMILES for N-[(5-bromo-2-nitrophenyl)methyl]-1-(3-methyl-4-pyridinyl)methanamine is Cc1cnccc1CNCc1cc(Br)ccc1[N+](=O)[O-].
What is the InChIKey of N-[(5-bromo-2-nitrophenyl)methyl]-1-(3-methyl-4-pyridinyl)methanamine?
The InChIKey is OZZPVKLOGVVJNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrN3O2/c1-10-7-16-5-4-11(10)8-17-9-12-6-13(15)2-3-14(12)18(19)20/h2-7,17H,8-9H2,1H3.
What are the key properties of N-[(5-bromo-2-nitrophenyl)methyl]-1-(3-methyl-4-pyridinyl)methanamine?
N-[(5-bromo-2-nitrophenyl)methyl]-1-(3-methyl-4-pyridinyl)methanamine has a molecular weight of 336.19 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-nitrophenyl)methyl]-1-(3-methyl-4-pyridinyl)methanamine is sourced from PubChem (CID 114699069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).