N'-ethyl-N'-methyl-N-(2-methyl-4-nitrophenyl)ethane-1,2-diamine

C12H19N3O2 — CID 62640169

IUPACN'-ethyl-N'-methyl-N-(2-methyl-4-nitrophenyl)ethane-1,2-diamine
SMILESCCN(C)CCNc1ccc([N+](=O)[O-])cc1C
InChIInChI=1S/C12H19N3O2/c1-4-14(3)8-7-13-12-6-5-11(15(16)17)9-10(12)2/h5-6,9,13H,4,7-8H2,1-3H3
InChIKeyHOXWXEYHHITZHN-UHFFFAOYSA-N
MW237.30 g/mol
LogP2.27
Rot. Bonds6

About N'-ethyl-N'-methyl-N-(2-methyl-4-nitrophenyl)ethane-1,2-diamine

N'-ethyl-N'-methyl-N-(2-methyl-4-nitrophenyl)ethane-1,2-diamine (PubChem CID 62640169) has the molecular formula C12H19N3O2 and a molecular weight of 237.30 g/mol. Its IUPAC name is N'-ethyl-N'-methyl-N-(2-methyl-4-nitrophenyl)ethane-1,2-diamine.

Molecular Properties

Compound NameN'-ethyl-N'-methyl-N-(2-methyl-4-nitrophenyl)ethane-1,2-diamine
PubChem CID62640169
Molecular FormulaC12H19N3O2
Molecular Weight237.30 g/mol
Exact Mass237.15
IUPAC NameN'-ethyl-N'-methyl-N-(2-methyl-4-nitrophenyl)ethane-1,2-diamine
SMILESCCN(C)CCNc1ccc([N+](=O)[O-])cc1C
InChIInChI=1S/C12H19N3O2/c1-4-14(3)8-7-13-12-6-5-11(15(16)17)9-10(12)2/h5-6,9,13H,4,7-8H2,1-3H3
InChIKeyHOXWXEYHHITZHN-UHFFFAOYSA-N
XLogP2.27
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 52.27
H-Bond Donors ≤ 51
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

2-[2-[ethyl(methyl)amino]ethylamino]-5-nitrobenzoic acid
CID 55097837
N-[2-[ethyl(methyl)amino]ethyl]-2-hydrazinyl-4-nitrobenzenesulfonamide
CID 62635669
2-methyl-N-(3-methylsulfinylbutyl)-4-nitroaniline
CID 115715717
N-[(2-chloro-4-nitrophenyl)methyl]-N'-ethyl-N'-methylethane-1,2-diamine
CID 62636775
2-methyl-N-[2-(2-methylpropoxy)ethyl]-4-nitroaniline
CID 115671729
N-benzyl-2-methyl-4-nitroaniline
CID 2851650
N'-ethyl-N-(3-fluoro-2-nitrophenyl)-N'-methylethane-1,2-diamine
CID 62641440
4-[2-[ethyl(methyl)amino]ethylamino]-N-methyl-3-nitrobenzamide
CID 47446312
N-chloro-2-methyl-4-nitroaniline
CID 134879883
2-methyl-N-(2-methylpentan-2-yl)-4-nitroaniline
CID 113471807
2-ethyl-2-[(2-methyl-4-nitroanilino)methyl]butan-1-ol
CID 81412445
2-methyl-4-nitro-N-(2-pyridin-2-ylethyl)aniline
CID 23104828

Frequently Asked Questions

What is the IUPAC name of N'-ethyl-N'-methyl-N-(2-methyl-4-nitrophenyl)ethane-1,2-diamine?
The IUPAC name of N'-ethyl-N'-methyl-N-(2-methyl-4-nitrophenyl)ethane-1,2-diamine (CID 62640169) is N'-ethyl-N'-methyl-N-(2-methyl-4-nitrophenyl)ethane-1,2-diamine.
What is the SMILES notation for N'-ethyl-N'-methyl-N-(2-methyl-4-nitrophenyl)ethane-1,2-diamine?
The canonical SMILES for N'-ethyl-N'-methyl-N-(2-methyl-4-nitrophenyl)ethane-1,2-diamine is CCN(C)CCNc1ccc([N+](=O)[O-])cc1C.
What is the InChIKey of N'-ethyl-N'-methyl-N-(2-methyl-4-nitrophenyl)ethane-1,2-diamine?
The InChIKey is HOXWXEYHHITZHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2/c1-4-14(3)8-7-13-12-6-5-11(15(16)17)9-10(12)2/h5-6,9,13H,4,7-8H2,1-3H3.
What are the key properties of N'-ethyl-N'-methyl-N-(2-methyl-4-nitrophenyl)ethane-1,2-diamine?
N'-ethyl-N'-methyl-N-(2-methyl-4-nitrophenyl)ethane-1,2-diamine has a molecular weight of 237.30 g/mol, XLogP of 2.27, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-ethyl-N'-methyl-N-(2-methyl-4-nitrophenyl)ethane-1,2-diamine is sourced from PubChem (CID 62640169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).