3-N-[(2-ethylphenyl)methyl]-1-N-methyl-5-nitrobenzene-1,3-diamine

C16H19N3O2 — CID 80827494

IUPAC3-N-[(2-ethylphenyl)methyl]-1-N-methyl-5-nitrobenzene-1,3-diamine
SMILESCCc1ccccc1CNc1cc(NC)cc([N+](=O)[O-])c1
InChIInChI=1S/C16H19N3O2/c1-3-12-6-4-5-7-13(12)11-18-15-8-14(17-2)9-16(10-15)19(20)21/h4-10,17-18H,3,11H2,1-2H3
InChIKeyAYPJXRMRYLLMOV-UHFFFAOYSA-N
MW285.35 g/mol
LogP3.81
Rot. Bonds6

About 3-N-[(2-ethylphenyl)methyl]-1-N-methyl-5-nitrobenzene-1,3-diamine

3-N-[(2-ethylphenyl)methyl]-1-N-methyl-5-nitrobenzene-1,3-diamine (PubChem CID 80827494) has the molecular formula C16H19N3O2 and a molecular weight of 285.35 g/mol. Its IUPAC name is 3-N-[(2-ethylphenyl)methyl]-1-N-methyl-5-nitrobenzene-1,3-diamine.

Molecular Properties

Compound Name3-N-[(2-ethylphenyl)methyl]-1-N-methyl-5-nitrobenzene-1,3-diamine
PubChem CID80827494
Molecular FormulaC16H19N3O2
Molecular Weight285.35 g/mol
Exact Mass285.15
IUPAC Name3-N-[(2-ethylphenyl)methyl]-1-N-methyl-5-nitrobenzene-1,3-diamine
SMILESCCc1ccccc1CNc1cc(NC)cc([N+](=O)[O-])c1
InChIInChI=1S/C16H19N3O2/c1-3-12-6-4-5-7-13(12)11-18-15-8-14(17-2)9-16(10-15)19(20)21/h4-10,17-18H,3,11H2,1-2H3
InChIKeyAYPJXRMRYLLMOV-UHFFFAOYSA-N
XLogP3.81
TPSA67.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.35
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[(2-fluorophenyl)methyl]-1-N-methyl-5-nitrobenzene-1,3-diamine
CID 80776834
1-N,3-N-dimethyl-5-nitrobenzene-1,3-diamine
CID 80770276
3-N-[(3-fluorophenyl)methyl]-1-N-methyl-5-nitrobenzene-1,3-diamine
CID 80773224
N-[(2-chlorophenyl)methyl]-3-hydrazinyl-5-nitroaniline
CID 80932130
1-N-methyl-5-nitro-3-N-(2-phenylpropyl)benzene-1,3-diamine
CID 104592594
3-N-hexyl-1-N-methyl-5-nitrobenzene-1,3-diamine
CID 80835827
1-N-methyl-3-N-(2-methylbutyl)-5-nitrobenzene-1,3-diamine
CID 80832253
2-chloro-N-[(2-ethylphenyl)methyl]-5-nitroaniline
CID 63444733
N-[(2-ethylphenyl)methyl]-3,4,5-trifluoroaniline
CID 55118736
1-N-methyl-3-N-[2-(3-methylphenyl)ethyl]-5-nitrobenzene-1,3-diamine
CID 80799620
2-methyl-1-[3-(methylamino)-5-nitroanilino]propan-2-ol
CID 80840452
3-N-[2-(dimethylamino)ethyl]-1-N-methyl-5-nitrobenzene-1,3-diamine
CID 80770656

Frequently Asked Questions

What is the IUPAC name of 3-N-[(2-ethylphenyl)methyl]-1-N-methyl-5-nitrobenzene-1,3-diamine?
The IUPAC name of 3-N-[(2-ethylphenyl)methyl]-1-N-methyl-5-nitrobenzene-1,3-diamine (CID 80827494) is 3-N-[(2-ethylphenyl)methyl]-1-N-methyl-5-nitrobenzene-1,3-diamine.
What is the SMILES notation for 3-N-[(2-ethylphenyl)methyl]-1-N-methyl-5-nitrobenzene-1,3-diamine?
The canonical SMILES for 3-N-[(2-ethylphenyl)methyl]-1-N-methyl-5-nitrobenzene-1,3-diamine is CCc1ccccc1CNc1cc(NC)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-N-[(2-ethylphenyl)methyl]-1-N-methyl-5-nitrobenzene-1,3-diamine?
The InChIKey is AYPJXRMRYLLMOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2/c1-3-12-6-4-5-7-13(12)11-18-15-8-14(17-2)9-16(10-15)19(20)21/h4-10,17-18H,3,11H2,1-2H3.
What are the key properties of 3-N-[(2-ethylphenyl)methyl]-1-N-methyl-5-nitrobenzene-1,3-diamine?
3-N-[(2-ethylphenyl)methyl]-1-N-methyl-5-nitrobenzene-1,3-diamine has a molecular weight of 285.35 g/mol, XLogP of 3.81, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[(2-ethylphenyl)methyl]-1-N-methyl-5-nitrobenzene-1,3-diamine is sourced from PubChem (CID 80827494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).