[5-methoxy-2-(4-nitrophenyl)-4-pyridinyl]methanamine

C13H13N3O3 — CID 132589100

IUPAC[5-methoxy-2-(4-nitrophenyl)-4-pyridinyl]methanamine
SMILESCOc1cnc(-c2ccc([N+](=O)[O-])cc2)cc1CN
InChIInChI=1S/C13H13N3O3/c1-19-13-8-15-12(6-10(13)7-14)9-2-4-11(5-3-9)16(17)18/h2-6,8H,7,14H2,1H3
InChIKeyKAODCRCOLRTACW-UHFFFAOYSA-N
MW259.27 g/mol
LogP2.12
Rot. Bonds4

About [5-methoxy-2-(4-nitrophenyl)-4-pyridinyl]methanamine

[5-methoxy-2-(4-nitrophenyl)-4-pyridinyl]methanamine (PubChem CID 132589100) has the molecular formula C13H13N3O3 and a molecular weight of 259.27 g/mol. Its IUPAC name is [5-methoxy-2-(4-nitrophenyl)-4-pyridinyl]methanamine.

Molecular Properties

Compound Name[5-methoxy-2-(4-nitrophenyl)-4-pyridinyl]methanamine
PubChem CID132589100
Molecular FormulaC13H13N3O3
Molecular Weight259.27 g/mol
Exact Mass259.10
IUPAC Name[5-methoxy-2-(4-nitrophenyl)-4-pyridinyl]methanamine
SMILESCOc1cnc(-c2ccc([N+](=O)[O-])cc2)cc1CN
InChIInChI=1S/C13H13N3O3/c1-19-13-8-15-12(6-10(13)7-14)9-2-4-11(5-3-9)16(17)18/h2-6,8H,7,14H2,1H3
InChIKeyKAODCRCOLRTACW-UHFFFAOYSA-N
XLogP2.12
TPSA91.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.27
LogP ≤ 52.12
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

[5-methoxy-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methanamine
CID 118008565
(2-ethoxy-5-nitrophenyl)methanamine
CID 43472563
2-(4-methoxyphenyl)-4-(4-nitrophenyl)pyridine
CID 141380203
(4-iodo-2-methoxy-5-nitrophenyl)methanamine
CID 171015558
[2-(2-methylidenebutoxy)-5-nitrophenyl]methanamine
CID 66046616
[5-fluoro-2-[(4-nitrophenyl)methoxy]phenyl]methanamine
CID 107694802
[4,5-dimethoxy-2-(3-nitrophenyl)phenyl]methanamine
CID 61385627
2-(2-methoxy-5-nitrophenoxy)ethanamine
CID 18980081
azane;2-(2-methoxy-4-nitrophenyl)ethanamine
CID 19827481
[2-[(5-methyl-3-pyridinyl)methoxy]-5-nitrophenyl]methanamine
CID 102880371
1-[2-(aminomethyl)-4-nitrophenoxy]-2-methylbutan-2-ol
CID 114491767
ethane;6-(4-nitrophenyl)pyridin-3-ol
CID 144843001

Frequently Asked Questions

What is the IUPAC name of [5-methoxy-2-(4-nitrophenyl)-4-pyridinyl]methanamine?
The IUPAC name of [5-methoxy-2-(4-nitrophenyl)-4-pyridinyl]methanamine (CID 132589100) is [5-methoxy-2-(4-nitrophenyl)-4-pyridinyl]methanamine.
What is the SMILES notation for [5-methoxy-2-(4-nitrophenyl)-4-pyridinyl]methanamine?
The canonical SMILES for [5-methoxy-2-(4-nitrophenyl)-4-pyridinyl]methanamine is COc1cnc(-c2ccc([N+](=O)[O-])cc2)cc1CN.
What is the InChIKey of [5-methoxy-2-(4-nitrophenyl)-4-pyridinyl]methanamine?
The InChIKey is KAODCRCOLRTACW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O3/c1-19-13-8-15-12(6-10(13)7-14)9-2-4-11(5-3-9)16(17)18/h2-6,8H,7,14H2,1H3.
What are the key properties of [5-methoxy-2-(4-nitrophenyl)-4-pyridinyl]methanamine?
[5-methoxy-2-(4-nitrophenyl)-4-pyridinyl]methanamine has a molecular weight of 259.27 g/mol, XLogP of 2.12, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-methoxy-2-(4-nitrophenyl)-4-pyridinyl]methanamine is sourced from PubChem (CID 132589100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).