1-[3-[(5-bromo-3-pyridinyl)methoxy]-4-nitrophenyl]-N-methylmethanamine

C14H14BrN3O3 — CID 104796258

IUPAC1-[3-[(5-bromo-3-pyridinyl)methoxy]-4-nitrophenyl]-N-methylmethanamine
SMILESCNCc1ccc([N+](=O)[O-])c(OCc2cncc(Br)c2)c1
InChIInChI=1S/C14H14BrN3O3/c1-16-6-10-2-3-13(18(19)20)14(5-10)21-9-11-4-12(15)8-17-7-11/h2-5,7-8,16H,6,9H2,1H3
InChIKeyYIGKTZDXKOBRSV-UHFFFAOYSA-N
MW352.19 g/mol
LogP3.05
Rot. Bonds6

About 1-[3-[(5-bromo-3-pyridinyl)methoxy]-4-nitrophenyl]-N-methylmethanamine

1-[3-[(5-bromo-3-pyridinyl)methoxy]-4-nitrophenyl]-N-methylmethanamine (PubChem CID 104796258) has the molecular formula C14H14BrN3O3 and a molecular weight of 352.19 g/mol. Its IUPAC name is 1-[3-[(5-bromo-3-pyridinyl)methoxy]-4-nitrophenyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[3-[(5-bromo-3-pyridinyl)methoxy]-4-nitrophenyl]-N-methylmethanamine
PubChem CID104796258
Molecular FormulaC14H14BrN3O3
Molecular Weight352.19 g/mol
Exact Mass351.02
IUPAC Name1-[3-[(5-bromo-3-pyridinyl)methoxy]-4-nitrophenyl]-N-methylmethanamine
SMILESCNCc1ccc([N+](=O)[O-])c(OCc2cncc(Br)c2)c1
InChIInChI=1S/C14H14BrN3O3/c1-16-6-10-2-3-13(18(19)20)14(5-10)21-9-11-4-12(15)8-17-7-11/h2-5,7-8,16H,6,9H2,1H3
InChIKeyYIGKTZDXKOBRSV-UHFFFAOYSA-N
XLogP3.05
TPSA77.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.19
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

3-bromo-5-[[5-(chloromethyl)-2-nitrophenoxy]methyl]pyridine
CID 104799147
N-methyl-1-[4-nitro-3-(pyridin-3-ylmethoxy)phenyl]methanamine
CID 62116914
N-methyl-1-[4-nitro-3-(pyridin-4-ylmethoxy)phenyl]methanamine
CID 62115688
3-bromo-5-[(5-methoxy-2-nitrophenoxy)methyl]pyridine
CID 102703224
3-bromo-5-[(2-nitrophenoxy)methyl]pyridine
CID 39528226
1-(3-methoxy-4-nitrophenyl)-N-methylmethanamine
CID 62114292
1-[3-[(5-bromo-3-pyridinyl)methoxy]phenyl]-N-methylmethanamine
CID 113454072
1-(3-but-2-enoxy-4-nitrophenyl)-N-methylmethanamine
CID 76935869
1-[3-(cyclopropylmethoxy)-4-nitrophenyl]-N-methylmethanamine
CID 62116913
1-[3-[(E)-3-chloro-2-methylprop-2-enoxy]-4-nitrophenyl]-N-methylmethanamine
CID 114188720
3-bromo-5-[[2-(bromomethyl)-4-nitrophenoxy]methyl]pyridine
CID 104799091
N-methyl-1-[3-[2-(2-methylpyrazol-3-yl)ethoxy]-4-nitrophenyl]methanamine
CID 102999725

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(5-bromo-3-pyridinyl)methoxy]-4-nitrophenyl]-N-methylmethanamine?
The IUPAC name of 1-[3-[(5-bromo-3-pyridinyl)methoxy]-4-nitrophenyl]-N-methylmethanamine (CID 104796258) is 1-[3-[(5-bromo-3-pyridinyl)methoxy]-4-nitrophenyl]-N-methylmethanamine.
What is the SMILES notation for 1-[3-[(5-bromo-3-pyridinyl)methoxy]-4-nitrophenyl]-N-methylmethanamine?
The canonical SMILES for 1-[3-[(5-bromo-3-pyridinyl)methoxy]-4-nitrophenyl]-N-methylmethanamine is CNCc1ccc([N+](=O)[O-])c(OCc2cncc(Br)c2)c1.
What is the InChIKey of 1-[3-[(5-bromo-3-pyridinyl)methoxy]-4-nitrophenyl]-N-methylmethanamine?
The InChIKey is YIGKTZDXKOBRSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrN3O3/c1-16-6-10-2-3-13(18(19)20)14(5-10)21-9-11-4-12(15)8-17-7-11/h2-5,7-8,16H,6,9H2,1H3.
What are the key properties of 1-[3-[(5-bromo-3-pyridinyl)methoxy]-4-nitrophenyl]-N-methylmethanamine?
1-[3-[(5-bromo-3-pyridinyl)methoxy]-4-nitrophenyl]-N-methylmethanamine has a molecular weight of 352.19 g/mol, XLogP of 3.05, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(5-bromo-3-pyridinyl)methoxy]-4-nitrophenyl]-N-methylmethanamine is sourced from PubChem (CID 104796258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).