(E)-2-nitro-1-N-pentyl-1-N'-(pyridin-3-ylmethyl)ethene-1,1-diamine

C13H20N4O2 — CID 15452246

IUPAC(E)-2-nitro-1-N-pentyl-1-N'-(pyridin-3-ylmethyl)ethene-1,1-diamine
SMILESCCCCCN/C(=C\[N+](=O)[O-])NCc1cccnc1
InChIInChI=1S/C13H20N4O2/c1-2-3-4-8-15-13(11-17(18)19)16-10-12-6-5-7-14-9-12/h5-7,9,11,15-16H,2-4,8,10H2,1H3/b13-11+
InChIKeyGHGGMTYOJUWMJT-ACCUITESSA-N
MW264.33 g/mol
LogP2.03
Rot. Bonds9

About (E)-2-nitro-1-N-pentyl-1-N'-(pyridin-3-ylmethyl)ethene-1,1-diamine

(E)-2-nitro-1-N-pentyl-1-N'-(pyridin-3-ylmethyl)ethene-1,1-diamine (PubChem CID 15452246) has the molecular formula C13H20N4O2 and a molecular weight of 264.33 g/mol. Its IUPAC name is (E)-2-nitro-1-N-pentyl-1-N'-(pyridin-3-ylmethyl)ethene-1,1-diamine.

Molecular Properties

Compound Name(E)-2-nitro-1-N-pentyl-1-N'-(pyridin-3-ylmethyl)ethene-1,1-diamine
PubChem CID15452246
Molecular FormulaC13H20N4O2
Molecular Weight264.33 g/mol
Exact Mass264.16
IUPAC Name(E)-2-nitro-1-N-pentyl-1-N'-(pyridin-3-ylmethyl)ethene-1,1-diamine
SMILESCCCCCN/C(=C\[N+](=O)[O-])NCc1cccnc1
InChIInChI=1S/C13H20N4O2/c1-2-3-4-8-15-13(11-17(18)19)16-10-12-6-5-7-14-9-12/h5-7,9,11,15-16H,2-4,8,10H2,1H3/b13-11+
InChIKeyGHGGMTYOJUWMJT-ACCUITESSA-N
XLogP2.03
TPSA80.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.33
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-2-nitro-1-N-pentyl-1-N'-(pyridin-3-ylmethyl)ethene-1,1-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-nitro-1-N-(pyridin-3-ylmethyl)-1-N'-(trimethylsilylmethyl)ethene-1,1-diamine
CID 70157675
(Z)-1-N'-butyl-1-N'-methyl-2-nitro-1-N-(pyridin-3-ylmethyl)ethene-1,1-diamine
CID 67930871
N-butyl-N'-(pyridin-3-ylmethyl)oxamide
CID 21212895
1-[(Z)-heptadec-8-enyl]-3-(pyridin-3-ylmethyl)urea
CID 71770552
N-(pyridin-3-ylmethyl)heptan-1-amine
CID 4716863
1-octyl-2-(pyridin-3-ylmethyl)guanidine
CID 111023328
N-butyl-2,2-dimethyl-N'-(pyridin-3-ylmethyl)propanediamide
CID 108957797
N-[3-(pyridin-3-ylmethylamino)propyl]octanamide
CID 43600563
N-(pyridin-3-ylmethyl)octan-1-amine;hydrochloride
CID 17331176
N-[3-(pyridin-3-ylmethylamino)propyl]pentanamide
CID 43600569
N-butyl-2-(pyridin-3-ylmethylamino)acetamide
CID 60671469
2-nitro-1-(pyridin-3-ylmethyl)guanidine
CID 173335472

Frequently Asked Questions

What is the IUPAC name of (E)-2-nitro-1-N-pentyl-1-N'-(pyridin-3-ylmethyl)ethene-1,1-diamine?
The IUPAC name of (E)-2-nitro-1-N-pentyl-1-N'-(pyridin-3-ylmethyl)ethene-1,1-diamine (CID 15452246) is (E)-2-nitro-1-N-pentyl-1-N'-(pyridin-3-ylmethyl)ethene-1,1-diamine.
What is the SMILES notation for (E)-2-nitro-1-N-pentyl-1-N'-(pyridin-3-ylmethyl)ethene-1,1-diamine?
The canonical SMILES for (E)-2-nitro-1-N-pentyl-1-N'-(pyridin-3-ylmethyl)ethene-1,1-diamine is CCCCCN/C(=C\[N+](=O)[O-])NCc1cccnc1.
What is the InChIKey of (E)-2-nitro-1-N-pentyl-1-N'-(pyridin-3-ylmethyl)ethene-1,1-diamine?
The InChIKey is GHGGMTYOJUWMJT-ACCUITESSA-N. The full InChI is InChI=1S/C13H20N4O2/c1-2-3-4-8-15-13(11-17(18)19)16-10-12-6-5-7-14-9-12/h5-7,9,11,15-16H,2-4,8,10H2,1H3/b13-11+.
What are the key properties of (E)-2-nitro-1-N-pentyl-1-N'-(pyridin-3-ylmethyl)ethene-1,1-diamine?
(E)-2-nitro-1-N-pentyl-1-N'-(pyridin-3-ylmethyl)ethene-1,1-diamine has a molecular weight of 264.33 g/mol, XLogP of 2.03, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-nitro-1-N-pentyl-1-N'-(pyridin-3-ylmethyl)ethene-1,1-diamine is sourced from PubChem (CID 15452246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).