(Z)-1-N'-butyl-1-N'-methyl-2-nitro-1-N-(pyridin-3-ylmethyl)ethene-1,1-diamine

C13H20N4O2 — CID 67930871

IUPAC(Z)-1-N'-butyl-1-N'-methyl-2-nitro-1-N-(pyridin-3-ylmethyl)ethene-1,1-diamine
SMILESCCCCN(C)/C(=C\[N+](=O)[O-])NCc1cccnc1
InChIInChI=1S/C13H20N4O2/c1-3-4-8-16(2)13(11-17(18)19)15-10-12-6-5-7-14-9-12/h5-7,9,11,15H,3-4,8,10H2,1-2H3/b13-11-
InChIKeyUJZHMLUWTUNWSN-QBFSEMIESA-N
MW264.33 g/mol
LogP1.98
Rot. Bonds8

About (Z)-1-N'-butyl-1-N'-methyl-2-nitro-1-N-(pyridin-3-ylmethyl)ethene-1,1-diamine

(Z)-1-N'-butyl-1-N'-methyl-2-nitro-1-N-(pyridin-3-ylmethyl)ethene-1,1-diamine (PubChem CID 67930871) has the molecular formula C13H20N4O2 and a molecular weight of 264.33 g/mol. Its IUPAC name is (Z)-1-N'-butyl-1-N'-methyl-2-nitro-1-N-(pyridin-3-ylmethyl)ethene-1,1-diamine.

Molecular Properties

Compound Name(Z)-1-N'-butyl-1-N'-methyl-2-nitro-1-N-(pyridin-3-ylmethyl)ethene-1,1-diamine
PubChem CID67930871
Molecular FormulaC13H20N4O2
Molecular Weight264.33 g/mol
Exact Mass264.16
IUPAC Name(Z)-1-N'-butyl-1-N'-methyl-2-nitro-1-N-(pyridin-3-ylmethyl)ethene-1,1-diamine
SMILESCCCCN(C)/C(=C\[N+](=O)[O-])NCc1cccnc1
InChIInChI=1S/C13H20N4O2/c1-3-4-8-16(2)13(11-17(18)19)15-10-12-6-5-7-14-9-12/h5-7,9,11,15H,3-4,8,10H2,1-2H3/b13-11-
InChIKeyUJZHMLUWTUNWSN-QBFSEMIESA-N
XLogP1.98
TPSA71.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.33
LogP ≤ 51.98
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

(E)-2-nitro-1-N-pentyl-1-N'-(pyridin-3-ylmethyl)ethene-1,1-diamine
CID 15452246
(E)-1-N,1-N'-dimethyl-2-nitro-1-N'-(2-pyridin-3-ylethyl)ethene-1,1-diamine
CID 70158207
2-nitro-1-N-(pyridin-3-ylmethyl)-1-N'-(trimethylsilylmethyl)ethene-1,1-diamine
CID 70157675
1-N'-methoxy-1-N-methyl-2-nitro-1-N'-(pyridin-3-ylmethyl)ethene-1,1-diamine
CID 59896622
1,1-dimethyl-2-(pyridin-3-ylmethyl)hydrazine;1-nitroethene
CID 70383096
(E)-N-methyl-1-methylsulfanyl-2-nitro-N-(pyridin-3-ylmethyl)ethenamine
CID 67930851
N-butyl-N'-(pyridin-3-ylmethyl)oxamide
CID 21212895
3-N-butyl-3-N-methyl-1-N-(pyridin-3-ylmethyl)imidazo[1,5-a]pyridine-1,3-dicarboxamide
CID 109070647
(Z)-1-N-[(6-chloro-3-pyridinyl)methyl]-1-N',1-N'-dimethyl-2-nitroethene-1,1-diamine
CID 18649378
(Z)-dimethylamino-[methyl(pyridin-3-ylmethyl)amino]-(nitromethylidene)azanium;1-N,1-N'-dimethyl-2-nitro-1-N,1-N'-bis(pyridin-3-ylmethyl)ethene-1,1-diamine
CID 158466540
3-butyl-1-methyl-1-(pyridin-3-ylmethyl)urea
CID 78786414
3-(dipropylamino)-N-(pyridin-3-ylmethyl)propanamide
CID 109023509

Frequently Asked Questions

What is the IUPAC name of (Z)-1-N'-butyl-1-N'-methyl-2-nitro-1-N-(pyridin-3-ylmethyl)ethene-1,1-diamine?
The IUPAC name of (Z)-1-N'-butyl-1-N'-methyl-2-nitro-1-N-(pyridin-3-ylmethyl)ethene-1,1-diamine (CID 67930871) is (Z)-1-N'-butyl-1-N'-methyl-2-nitro-1-N-(pyridin-3-ylmethyl)ethene-1,1-diamine.
What is the SMILES notation for (Z)-1-N'-butyl-1-N'-methyl-2-nitro-1-N-(pyridin-3-ylmethyl)ethene-1,1-diamine?
The canonical SMILES for (Z)-1-N'-butyl-1-N'-methyl-2-nitro-1-N-(pyridin-3-ylmethyl)ethene-1,1-diamine is CCCCN(C)/C(=C\[N+](=O)[O-])NCc1cccnc1.
What is the InChIKey of (Z)-1-N'-butyl-1-N'-methyl-2-nitro-1-N-(pyridin-3-ylmethyl)ethene-1,1-diamine?
The InChIKey is UJZHMLUWTUNWSN-QBFSEMIESA-N. The full InChI is InChI=1S/C13H20N4O2/c1-3-4-8-16(2)13(11-17(18)19)15-10-12-6-5-7-14-9-12/h5-7,9,11,15H,3-4,8,10H2,1-2H3/b13-11-.
What are the key properties of (Z)-1-N'-butyl-1-N'-methyl-2-nitro-1-N-(pyridin-3-ylmethyl)ethene-1,1-diamine?
(Z)-1-N'-butyl-1-N'-methyl-2-nitro-1-N-(pyridin-3-ylmethyl)ethene-1,1-diamine has a molecular weight of 264.33 g/mol, XLogP of 1.98, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-N'-butyl-1-N'-methyl-2-nitro-1-N-(pyridin-3-ylmethyl)ethene-1,1-diamine is sourced from PubChem (CID 67930871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).