2-[(3-methyl-2-nitrophenoxy)methyl]pyridin-4-amine

C13H13N3O3 — CID 79251934

IUPAC2-[(3-methyl-2-nitrophenoxy)methyl]pyridin-4-amine
SMILESCc1cccc(OCc2cc(N)ccn2)c1[N+](=O)[O-]
InChIInChI=1S/C13H13N3O3/c1-9-3-2-4-12(13(9)16(17)18)19-8-11-7-10(14)5-6-15-11/h2-7H,8H2,1H3,(H2,14,15)
InChIKeyBODHNUWQEIWXQD-UHFFFAOYSA-N
MW259.26 g/mol
LogP2.46
Rot. Bonds4

About 2-[(3-methyl-2-nitrophenoxy)methyl]pyridin-4-amine

2-[(3-methyl-2-nitrophenoxy)methyl]pyridin-4-amine (PubChem CID 79251934) has the molecular formula C13H13N3O3 and a molecular weight of 259.26 g/mol. Its IUPAC name is 2-[(3-methyl-2-nitrophenoxy)methyl]pyridin-4-amine.

Molecular Properties

Compound Name2-[(3-methyl-2-nitrophenoxy)methyl]pyridin-4-amine
PubChem CID79251934
Molecular FormulaC13H13N3O3
Molecular Weight259.26 g/mol
Exact Mass259.10
IUPAC Name2-[(3-methyl-2-nitrophenoxy)methyl]pyridin-4-amine
SMILESCc1cccc(OCc2cc(N)ccn2)c1[N+](=O)[O-]
InChIInChI=1S/C13H13N3O3/c1-9-3-2-4-12(13(9)16(17)18)19-8-11-7-10(14)5-6-15-11/h2-7H,8H2,1H3,(H2,14,15)
InChIKeyBODHNUWQEIWXQD-UHFFFAOYSA-N
XLogP2.46
TPSA91.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 52.46
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

2-[(2-methyl-3-nitrophenoxy)methyl]pyridin-4-amine
CID 79250743
2-[(2-methyl-5-nitrophenoxy)methyl]pyridin-4-amine
CID 79251179
2-[(2,5-dimethylphenoxy)methyl]pyridin-4-amine
CID 79250809
1-methyl-2-nitro-3-phenylmethoxybenzene
CID 3344187
2-[(4-chloro-2-nitrophenoxy)methyl]pyridin-4-amine
CID 79251756
2-[(5-chloro-2-nitrophenoxy)methyl]pyridin-4-amine
CID 79259598
N-methyl-3-[(3-methyl-2-nitrophenoxy)methyl]pyridin-2-amine
CID 62466380
2-[(3-methyl-2-nitrophenoxy)methyl]prop-2-en-1-amine
CID 103066976
5-[(3-methyl-2-nitrophenoxy)methyl]-1,2-oxazole-3-carboxylic acid
CID 61397582
N,6-dimethyl-2-[(3-methyl-2-nitrophenoxy)methyl]pyrimidin-4-amine
CID 80664084
3-methyl-1-(3-methyl-2-nitrophenoxy)butan-2-ol
CID 114249801
[5-[(3-methyl-2-nitrophenoxy)methyl]-1,3,4-thiadiazol-2-yl]hydrazine
CID 80613612

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methyl-2-nitrophenoxy)methyl]pyridin-4-amine?
The IUPAC name of 2-[(3-methyl-2-nitrophenoxy)methyl]pyridin-4-amine (CID 79251934) is 2-[(3-methyl-2-nitrophenoxy)methyl]pyridin-4-amine.
What is the SMILES notation for 2-[(3-methyl-2-nitrophenoxy)methyl]pyridin-4-amine?
The canonical SMILES for 2-[(3-methyl-2-nitrophenoxy)methyl]pyridin-4-amine is Cc1cccc(OCc2cc(N)ccn2)c1[N+](=O)[O-].
What is the InChIKey of 2-[(3-methyl-2-nitrophenoxy)methyl]pyridin-4-amine?
The InChIKey is BODHNUWQEIWXQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O3/c1-9-3-2-4-12(13(9)16(17)18)19-8-11-7-10(14)5-6-15-11/h2-7H,8H2,1H3,(H2,14,15).
What are the key properties of 2-[(3-methyl-2-nitrophenoxy)methyl]pyridin-4-amine?
2-[(3-methyl-2-nitrophenoxy)methyl]pyridin-4-amine has a molecular weight of 259.26 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methyl-2-nitrophenoxy)methyl]pyridin-4-amine is sourced from PubChem (CID 79251934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).