3-N-ethyl-3-N-methyl-1-N-(4-methyl-5-nitro-2-pyridinyl)benzene-1,3-diamine

C15H18N4O2 — CID 133329240

IUPAC3-N-ethyl-3-N-methyl-1-N-(4-methyl-5-nitro-2-pyridinyl)benzene-1,3-diamine
SMILESCCN(C)c1cccc(Nc2cc(C)c([N+](=O)[O-])cn2)c1
InChIInChI=1S/C15H18N4O2/c1-4-18(3)13-7-5-6-12(9-13)17-15-8-11(2)14(10-16-15)19(20)21/h5-10H,4H2,1-3H3,(H,16,17)
InChIKeyNNDBTUZHZDOFRO-UHFFFAOYSA-N
MW286.34 g/mol
LogP3.50
Rot. Bonds5

About 3-N-ethyl-3-N-methyl-1-N-(4-methyl-5-nitro-2-pyridinyl)benzene-1,3-diamine

3-N-ethyl-3-N-methyl-1-N-(4-methyl-5-nitro-2-pyridinyl)benzene-1,3-diamine (PubChem CID 133329240) has the molecular formula C15H18N4O2 and a molecular weight of 286.34 g/mol. Its IUPAC name is 3-N-ethyl-3-N-methyl-1-N-(4-methyl-5-nitro-2-pyridinyl)benzene-1,3-diamine.

Molecular Properties

Compound Name3-N-ethyl-3-N-methyl-1-N-(4-methyl-5-nitro-2-pyridinyl)benzene-1,3-diamine
PubChem CID133329240
Molecular FormulaC15H18N4O2
Molecular Weight286.34 g/mol
Exact Mass286.14
IUPAC Name3-N-ethyl-3-N-methyl-1-N-(4-methyl-5-nitro-2-pyridinyl)benzene-1,3-diamine
SMILESCCN(C)c1cccc(Nc2cc(C)c([N+](=O)[O-])cn2)c1
InChIInChI=1S/C15H18N4O2/c1-4-18(3)13-7-5-6-12(9-13)17-15-8-11(2)14(10-16-15)19(20)21/h5-10H,4H2,1-3H3,(H,16,17)
InChIKeyNNDBTUZHZDOFRO-UHFFFAOYSA-N
XLogP3.50
TPSA71.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.34
LogP ≤ 53.50
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

3-N-(4-methyl-5-nitro-2-pyridinyl)benzene-1,3-diamine
CID 79173832
2-N-methyl-5-N-(4-methyl-5-nitro-2-pyridinyl)pyridine-2,5-diamine
CID 71983733
N-[3-(5-bromopyrimidin-2-yl)oxyphenyl]-4-methyl-5-nitropyridin-2-amine
CID 133385249
4-N-(4-methyl-5-nitro-2-pyridinyl)benzene-1,4-diamine
CID 79173729
2-[4-[(4-methyl-5-nitro-2-pyridinyl)amino]phenoxy]ethanol
CID 133329764
N-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-4-methyl-5-nitropyridin-2-amine
CID 133343039
N-[4-chloro-3-(methylsulfinylmethyl)phenyl]-4-methyl-5-nitropyridin-2-amine
CID 133339689
N-methyl-3-[4-[(4-methyl-5-nitro-2-pyridinyl)amino]phenoxy]propanamide
CID 133329432
N-(3-methoxy-4-propan-2-yloxyphenyl)-4-methyl-5-nitropyridin-2-amine
CID 133477676
N-[4-[4-(dimethylamino)piperidin-1-yl]-3-fluorophenyl]-4-methyl-5-nitropyridin-2-amine
CID 133329276
4-methyl-5-nitro-N-[(1-propylcyclopropyl)methyl]pyridin-2-amine
CID 103761740
4-methyl-N-[3-(2-methylphenoxy)propyl]-5-nitropyridin-2-amine
CID 133329317

Frequently Asked Questions

What is the IUPAC name of 3-N-ethyl-3-N-methyl-1-N-(4-methyl-5-nitro-2-pyridinyl)benzene-1,3-diamine?
The IUPAC name of 3-N-ethyl-3-N-methyl-1-N-(4-methyl-5-nitro-2-pyridinyl)benzene-1,3-diamine (CID 133329240) is 3-N-ethyl-3-N-methyl-1-N-(4-methyl-5-nitro-2-pyridinyl)benzene-1,3-diamine.
What is the SMILES notation for 3-N-ethyl-3-N-methyl-1-N-(4-methyl-5-nitro-2-pyridinyl)benzene-1,3-diamine?
The canonical SMILES for 3-N-ethyl-3-N-methyl-1-N-(4-methyl-5-nitro-2-pyridinyl)benzene-1,3-diamine is CCN(C)c1cccc(Nc2cc(C)c([N+](=O)[O-])cn2)c1.
What is the InChIKey of 3-N-ethyl-3-N-methyl-1-N-(4-methyl-5-nitro-2-pyridinyl)benzene-1,3-diamine?
The InChIKey is NNDBTUZHZDOFRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O2/c1-4-18(3)13-7-5-6-12(9-13)17-15-8-11(2)14(10-16-15)19(20)21/h5-10H,4H2,1-3H3,(H,16,17).
What are the key properties of 3-N-ethyl-3-N-methyl-1-N-(4-methyl-5-nitro-2-pyridinyl)benzene-1,3-diamine?
3-N-ethyl-3-N-methyl-1-N-(4-methyl-5-nitro-2-pyridinyl)benzene-1,3-diamine has a molecular weight of 286.34 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-ethyl-3-N-methyl-1-N-(4-methyl-5-nitro-2-pyridinyl)benzene-1,3-diamine is sourced from PubChem (CID 133329240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).