1-N-[(3-methyl-2-pyridinyl)methyl]-4-nitrobenzene-1,3-diamine

C13H14N4O2 — CID 106749300

IUPAC1-N-[(3-methyl-2-pyridinyl)methyl]-4-nitrobenzene-1,3-diamine
SMILESCc1cccnc1CNc1ccc([N+](=O)[O-])c(N)c1
InChIInChI=1S/C13H14N4O2/c1-9-3-2-6-15-12(9)8-16-10-4-5-13(17(18)19)11(14)7-10/h2-7,16H,8,14H2,1H3
InChIKeyHAFVPMJYAVZDLA-UHFFFAOYSA-N
MW258.28 g/mol
LogP2.49
Rot. Bonds4

About 1-N-[(3-methyl-2-pyridinyl)methyl]-4-nitrobenzene-1,3-diamine

1-N-[(3-methyl-2-pyridinyl)methyl]-4-nitrobenzene-1,3-diamine (PubChem CID 106749300) has the molecular formula C13H14N4O2 and a molecular weight of 258.28 g/mol. Its IUPAC name is 1-N-[(3-methyl-2-pyridinyl)methyl]-4-nitrobenzene-1,3-diamine.

Molecular Properties

Compound Name1-N-[(3-methyl-2-pyridinyl)methyl]-4-nitrobenzene-1,3-diamine
PubChem CID106749300
Molecular FormulaC13H14N4O2
Molecular Weight258.28 g/mol
Exact Mass258.11
IUPAC Name1-N-[(3-methyl-2-pyridinyl)methyl]-4-nitrobenzene-1,3-diamine
SMILESCc1cccnc1CNc1ccc([N+](=O)[O-])c(N)c1
InChIInChI=1S/C13H14N4O2/c1-9-3-2-6-15-12(9)8-16-10-4-5-13(17(18)19)11(14)7-10/h2-7,16H,8,14H2,1H3
InChIKeyHAFVPMJYAVZDLA-UHFFFAOYSA-N
XLogP2.49
TPSA94.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-N-[(3-ethyl-2-pyridinyl)methyl]-4-nitrobenzene-1,3-diamine
CID 106749506
4-nitro-1-N-(pyridin-2-ylmethyl)benzene-1,3-diamine
CID 91671674
1-N-[(5-methylpyrazin-2-yl)methyl]-4-nitrobenzene-1,3-diamine
CID 106749266
5-N-[(3-methyl-2-pyridinyl)methyl]pyridine-2,5-diamine
CID 63305919
4-fluoro-N-[(3-methyl-2-pyridinyl)methyl]-2-nitroaniline
CID 115613228
4-N-[(3-methyl-2-pyridinyl)methyl]-2-propoxybenzene-1,4-diamine
CID 63675740
1-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-nitrobenzene-1,3-diamine
CID 106749079
1-N-(2-ethoxy-2-methylpropyl)-4-nitrobenzene-1,3-diamine
CID 106749707
4-nitro-1-N-prop-2-ynylbenzene-1,3-diamine
CID 106749229
4-[(3-methyl-2-pyridinyl)methylamino]benzamide
CID 112649993
1-N-[2-(dimethylamino)-2-methylpropyl]-4-nitrobenzene-1,3-diamine
CID 106749181
1-N-[(3-methoxyphenyl)methyl]-4-nitrobenzene-1,3-diamine
CID 106749024

Frequently Asked Questions

What is the IUPAC name of 1-N-[(3-methyl-2-pyridinyl)methyl]-4-nitrobenzene-1,3-diamine?
The IUPAC name of 1-N-[(3-methyl-2-pyridinyl)methyl]-4-nitrobenzene-1,3-diamine (CID 106749300) is 1-N-[(3-methyl-2-pyridinyl)methyl]-4-nitrobenzene-1,3-diamine.
What is the SMILES notation for 1-N-[(3-methyl-2-pyridinyl)methyl]-4-nitrobenzene-1,3-diamine?
The canonical SMILES for 1-N-[(3-methyl-2-pyridinyl)methyl]-4-nitrobenzene-1,3-diamine is Cc1cccnc1CNc1ccc([N+](=O)[O-])c(N)c1.
What is the InChIKey of 1-N-[(3-methyl-2-pyridinyl)methyl]-4-nitrobenzene-1,3-diamine?
The InChIKey is HAFVPMJYAVZDLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O2/c1-9-3-2-6-15-12(9)8-16-10-4-5-13(17(18)19)11(14)7-10/h2-7,16H,8,14H2,1H3.
What are the key properties of 1-N-[(3-methyl-2-pyridinyl)methyl]-4-nitrobenzene-1,3-diamine?
1-N-[(3-methyl-2-pyridinyl)methyl]-4-nitrobenzene-1,3-diamine has a molecular weight of 258.28 g/mol, XLogP of 2.49, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(3-methyl-2-pyridinyl)methyl]-4-nitrobenzene-1,3-diamine is sourced from PubChem (CID 106749300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).