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

C14H14BrN3O2 — CID 114699049

IUPAC1-(4-bromo-2-nitrophenyl)-N-[(3-methyl-4-pyridinyl)methyl]methanamine
SMILESCc1cnccc1CNCc1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C14H14BrN3O2/c1-10-7-16-5-4-11(10)8-17-9-12-2-3-13(15)6-14(12)18(19)20/h2-7,17H,8-9H2,1H3
InChIKeyDPCDVFDFEFXCIA-UHFFFAOYSA-N
MW336.19 g/mol
LogP3.35
Rot. Bonds5

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

1-(4-bromo-2-nitrophenyl)-N-[(3-methyl-4-pyridinyl)methyl]methanamine (PubChem CID 114699049) has the molecular formula C14H14BrN3O2 and a molecular weight of 336.19 g/mol. Its IUPAC name is 1-(4-bromo-2-nitrophenyl)-N-[(3-methyl-4-pyridinyl)methyl]methanamine.

Molecular Properties

Compound Name1-(4-bromo-2-nitrophenyl)-N-[(3-methyl-4-pyridinyl)methyl]methanamine
PubChem CID114699049
Molecular FormulaC14H14BrN3O2
Molecular Weight336.19 g/mol
Exact Mass335.03
IUPAC Name1-(4-bromo-2-nitrophenyl)-N-[(3-methyl-4-pyridinyl)methyl]methanamine
SMILESCc1cnccc1CNCc1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C14H14BrN3O2/c1-10-7-16-5-4-11(10)8-17-9-12-2-3-13(15)6-14(12)18(19)20/h2-7,17H,8-9H2,1H3
InChIKeyDPCDVFDFEFXCIA-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

N-[(5-bromo-2-nitrophenyl)methyl]-1-(3-methyl-4-pyridinyl)methanamine
CID 114699069
1-(5-bromo-2-nitrophenyl)-N-[(4-methyl-3-pyridinyl)methyl]methanamine
CID 114955009
1-(4-methyl-3-nitrophenyl)-N-[(3-methyl-4-pyridinyl)methyl]methanamine
CID 114699228
N-[(4-bromo-2-nitrophenyl)methyl]-5-methylpyridin-3-amine
CID 107584873
1-(4-bromo-2-nitrophenyl)-N-[(5-methylthiophen-2-yl)methyl]methanamine
CID 114381247
N-[(4-bromo-2-nitrophenyl)methyl]prop-2-yn-1-amine
CID 114380929
N-[(4-bromo-2-nitrophenyl)methyl]-2-methylpropan-1-amine
CID 114380940
1-(4-bromo-2-nitrophenyl)-N-[(2-bromophenyl)methyl]methanamine
CID 114381152
1-(4-bromo-2-nitrophenyl)-N-[(1-methylpyrazol-3-yl)methyl]methanamine
CID 114381467
N-[(4-bromo-2-nitrophenyl)methyl]-1-(4-methoxyphenyl)methanamine
CID 114380972
(4-bromo-2-nitrophenyl)methylhydrazine
CID 114380923
N-[(4-bromothiophen-2-yl)methyl]-1-(3-methyl-4-pyridinyl)methanamine
CID 114698668

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-nitrophenyl)-N-[(3-methyl-4-pyridinyl)methyl]methanamine?
The IUPAC name of 1-(4-bromo-2-nitrophenyl)-N-[(3-methyl-4-pyridinyl)methyl]methanamine (CID 114699049) is 1-(4-bromo-2-nitrophenyl)-N-[(3-methyl-4-pyridinyl)methyl]methanamine.
What is the SMILES notation for 1-(4-bromo-2-nitrophenyl)-N-[(3-methyl-4-pyridinyl)methyl]methanamine?
The canonical SMILES for 1-(4-bromo-2-nitrophenyl)-N-[(3-methyl-4-pyridinyl)methyl]methanamine is Cc1cnccc1CNCc1ccc(Br)cc1[N+](=O)[O-].
What is the InChIKey of 1-(4-bromo-2-nitrophenyl)-N-[(3-methyl-4-pyridinyl)methyl]methanamine?
The InChIKey is DPCDVFDFEFXCIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrN3O2/c1-10-7-16-5-4-11(10)8-17-9-12-2-3-13(15)6-14(12)18(19)20/h2-7,17H,8-9H2,1H3.
What are the key properties of 1-(4-bromo-2-nitrophenyl)-N-[(3-methyl-4-pyridinyl)methyl]methanamine?
1-(4-bromo-2-nitrophenyl)-N-[(3-methyl-4-pyridinyl)methyl]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 1-(4-bromo-2-nitrophenyl)-N-[(3-methyl-4-pyridinyl)methyl]methanamine is sourced from PubChem (CID 114699049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).