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

C14H16N4O2 — CID 106749506

IUPAC1-N-[(3-ethyl-2-pyridinyl)methyl]-4-nitrobenzene-1,3-diamine
SMILESCCc1cccnc1CNc1ccc([N+](=O)[O-])c(N)c1
InChIInChI=1S/C14H16N4O2/c1-2-10-4-3-7-16-13(10)9-17-11-5-6-14(18(19)20)12(15)8-11/h3-8,17H,2,9,15H2,1H3
InChIKeyCMLJPXQINXYABQ-UHFFFAOYSA-N
MW272.31 g/mol
LogP2.75
Rot. Bonds5

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

1-N-[(3-ethyl-2-pyridinyl)methyl]-4-nitrobenzene-1,3-diamine (PubChem CID 106749506) has the molecular formula C14H16N4O2 and a molecular weight of 272.31 g/mol. Its IUPAC name is 1-N-[(3-ethyl-2-pyridinyl)methyl]-4-nitrobenzene-1,3-diamine.

Molecular Properties

Compound Name1-N-[(3-ethyl-2-pyridinyl)methyl]-4-nitrobenzene-1,3-diamine
PubChem CID106749506
Molecular FormulaC14H16N4O2
Molecular Weight272.31 g/mol
Exact Mass272.13
IUPAC Name1-N-[(3-ethyl-2-pyridinyl)methyl]-4-nitrobenzene-1,3-diamine
SMILESCCc1cccnc1CNc1ccc([N+](=O)[O-])c(N)c1
InChIInChI=1S/C14H16N4O2/c1-2-10-4-3-7-16-13(10)9-17-11-5-6-14(18(19)20)12(15)8-11/h3-8,17H,2,9,15H2,1H3
InChIKeyCMLJPXQINXYABQ-UHFFFAOYSA-N
XLogP2.75
TPSA94.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.31
LogP ≤ 52.75
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-methyl-2-pyridinyl)methyl]-4-nitrobenzene-1,3-diamine
CID 106749300
4-nitro-1-N-(pyridin-2-ylmethyl)benzene-1,3-diamine
CID 91671674
2-ethoxy-4-N-[(3-ethyl-2-pyridinyl)methyl]benzene-1,4-diamine
CID 82741640
3-N-[(3-ethyl-2-pyridinyl)methyl]-2-nitrobenzene-1,3-diamine
CID 82746862
1-N-[(3-ethylthiophen-2-yl)methyl]-4-nitrobenzene-1,3-diamine
CID 106749458
N-[(3-ethyl-2-pyridinyl)methyl]-4-methyl-5-nitropyridin-2-amine
CID 82739931
N-[(3-ethyl-2-pyridinyl)methyl]-6-methoxy-3-nitropyridin-2-amine
CID 82736234
N-[(3-ethyl-2-pyridinyl)methyl]-2-methylpyridin-4-amine
CID 113482648
1-N-[(5-methylpyrazin-2-yl)methyl]-4-nitrobenzene-1,3-diamine
CID 106749266
N-[(3-ethyl-2-pyridinyl)methyl]-4-methylsulfonylaniline
CID 82739933
1-N-[(5-amino-1H-pyrazol-4-yl)methyl]-4-nitrobenzene-1,3-diamine
CID 106749920
1-N-(2-ethoxy-2-methylpropyl)-4-nitrobenzene-1,3-diamine
CID 106749707

Frequently Asked Questions

What is the IUPAC name of 1-N-[(3-ethyl-2-pyridinyl)methyl]-4-nitrobenzene-1,3-diamine?
The IUPAC name of 1-N-[(3-ethyl-2-pyridinyl)methyl]-4-nitrobenzene-1,3-diamine (CID 106749506) is 1-N-[(3-ethyl-2-pyridinyl)methyl]-4-nitrobenzene-1,3-diamine.
What is the SMILES notation for 1-N-[(3-ethyl-2-pyridinyl)methyl]-4-nitrobenzene-1,3-diamine?
The canonical SMILES for 1-N-[(3-ethyl-2-pyridinyl)methyl]-4-nitrobenzene-1,3-diamine is CCc1cccnc1CNc1ccc([N+](=O)[O-])c(N)c1.
What is the InChIKey of 1-N-[(3-ethyl-2-pyridinyl)methyl]-4-nitrobenzene-1,3-diamine?
The InChIKey is CMLJPXQINXYABQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O2/c1-2-10-4-3-7-16-13(10)9-17-11-5-6-14(18(19)20)12(15)8-11/h3-8,17H,2,9,15H2,1H3.
What are the key properties of 1-N-[(3-ethyl-2-pyridinyl)methyl]-4-nitrobenzene-1,3-diamine?
1-N-[(3-ethyl-2-pyridinyl)methyl]-4-nitrobenzene-1,3-diamine has a molecular weight of 272.31 g/mol, XLogP of 2.75, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(3-ethyl-2-pyridinyl)methyl]-4-nitrobenzene-1,3-diamine is sourced from PubChem (CID 106749506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).