1-N-methyl-4-nitro-1-N-(pyridin-4-ylmethyl)benzene-1,3-diamine

C13H14N4O2 — CID 106751455

IUPAC1-N-methyl-4-nitro-1-N-(pyridin-4-ylmethyl)benzene-1,3-diamine
SMILESCN(Cc1ccncc1)c1ccc([N+](=O)[O-])c(N)c1
InChIInChI=1S/C13H14N4O2/c1-16(9-10-4-6-15-7-5-10)11-2-3-13(17(18)19)12(14)8-11/h2-8H,9,14H2,1H3
InChIKeyZTRXKXGERYNIEZ-UHFFFAOYSA-N
MW258.28 g/mol
LogP2.21
Rot. Bonds4

About 1-N-methyl-4-nitro-1-N-(pyridin-4-ylmethyl)benzene-1,3-diamine

1-N-methyl-4-nitro-1-N-(pyridin-4-ylmethyl)benzene-1,3-diamine (PubChem CID 106751455) has the molecular formula C13H14N4O2 and a molecular weight of 258.28 g/mol. Its IUPAC name is 1-N-methyl-4-nitro-1-N-(pyridin-4-ylmethyl)benzene-1,3-diamine.

Molecular Properties

Compound Name1-N-methyl-4-nitro-1-N-(pyridin-4-ylmethyl)benzene-1,3-diamine
PubChem CID106751455
Molecular FormulaC13H14N4O2
Molecular Weight258.28 g/mol
Exact Mass258.11
IUPAC Name1-N-methyl-4-nitro-1-N-(pyridin-4-ylmethyl)benzene-1,3-diamine
SMILESCN(Cc1ccncc1)c1ccc([N+](=O)[O-])c(N)c1
InChIInChI=1S/C13H14N4O2/c1-16(9-10-4-6-15-7-5-10)11-2-3-13(17(18)19)12(14)8-11/h2-8H,9,14H2,1H3
InChIKeyZTRXKXGERYNIEZ-UHFFFAOYSA-N
XLogP2.21
TPSA85.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 52.21
H-Bond Donors ≤ 51
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-chlorophenyl)methyl]-1-N-methyl-4-nitrobenzene-1,3-diamine
CID 106751500
4-[[methyl(pyridin-4-ylmethyl)amino]methyl]-2-nitroaniline
CID 62184539
1-(3-amino-N-methyl-4-nitroanilino)propan-2-ol
CID 106751642
2-amino-5-[methyl(pyridin-4-ylmethyl)amino]benzonitrile
CID 67884103
1-N-benzyl-1-N-ethyl-4-nitrobenzene-1,3-diamine
CID 106751418
4-bromo-N-methyl-2-nitro-N-(pyridin-4-ylmethyl)aniline
CID 60724776
2-[2-amino-5-[methyl(pyridin-4-ylmethyl)amino]phenyl]acetonitrile
CID 102623899
4-[methyl(pyridin-4-ylmethyl)amino]-3-nitrobenzoic acid
CID 43420429
1-N-(3,5-dimethylphenyl)-1-N-methyl-4-nitrobenzene-1,3-diamine
CID 106751569
6-N-ethyl-2-N-methyl-3-nitro-2-N-(pyridin-4-ylmethyl)pyridine-2,6-diamine
CID 80774376
1-N-methyl-4-nitro-1-N-(2-piperazin-1-ylethyl)benzene-1,3-diamine
CID 106749826
4-[(4-methoxy-N-methylanilino)methyl]-2-nitroaniline
CID 62208050

Frequently Asked Questions

What is the IUPAC name of 1-N-methyl-4-nitro-1-N-(pyridin-4-ylmethyl)benzene-1,3-diamine?
The IUPAC name of 1-N-methyl-4-nitro-1-N-(pyridin-4-ylmethyl)benzene-1,3-diamine (CID 106751455) is 1-N-methyl-4-nitro-1-N-(pyridin-4-ylmethyl)benzene-1,3-diamine.
What is the SMILES notation for 1-N-methyl-4-nitro-1-N-(pyridin-4-ylmethyl)benzene-1,3-diamine?
The canonical SMILES for 1-N-methyl-4-nitro-1-N-(pyridin-4-ylmethyl)benzene-1,3-diamine is CN(Cc1ccncc1)c1ccc([N+](=O)[O-])c(N)c1.
What is the InChIKey of 1-N-methyl-4-nitro-1-N-(pyridin-4-ylmethyl)benzene-1,3-diamine?
The InChIKey is ZTRXKXGERYNIEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O2/c1-16(9-10-4-6-15-7-5-10)11-2-3-13(17(18)19)12(14)8-11/h2-8H,9,14H2,1H3.
What are the key properties of 1-N-methyl-4-nitro-1-N-(pyridin-4-ylmethyl)benzene-1,3-diamine?
1-N-methyl-4-nitro-1-N-(pyridin-4-ylmethyl)benzene-1,3-diamine has a molecular weight of 258.28 g/mol, XLogP of 2.21, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-methyl-4-nitro-1-N-(pyridin-4-ylmethyl)benzene-1,3-diamine is sourced from PubChem (CID 106751455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).