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

C12H19N3O2 — CID 62635543

IUPACN'-ethyl-N'-methyl-N-[(2-nitrophenyl)methyl]ethane-1,2-diamine
SMILESCCN(C)CCNCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C12H19N3O2/c1-3-14(2)9-8-13-10-11-6-4-5-7-12(11)15(16)17/h4-7,13H,3,8-10H2,1-2H3
InChIKeyJURDKNWDRXSIGA-UHFFFAOYSA-N
MW237.30 g/mol
LogP1.64
Rot. Bonds7

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

N'-ethyl-N'-methyl-N-[(2-nitrophenyl)methyl]ethane-1,2-diamine (PubChem CID 62635543) has the molecular formula C12H19N3O2 and a molecular weight of 237.30 g/mol. Its IUPAC name is N'-ethyl-N'-methyl-N-[(2-nitrophenyl)methyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN'-ethyl-N'-methyl-N-[(2-nitrophenyl)methyl]ethane-1,2-diamine
PubChem CID62635543
Molecular FormulaC12H19N3O2
Molecular Weight237.30 g/mol
Exact Mass237.15
IUPAC NameN'-ethyl-N'-methyl-N-[(2-nitrophenyl)methyl]ethane-1,2-diamine
SMILESCCN(C)CCNCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C12H19N3O2/c1-3-14(2)9-8-13-10-11-6-4-5-7-12(11)15(16)17/h4-7,13H,3,8-10H2,1-2H3
InChIKeyJURDKNWDRXSIGA-UHFFFAOYSA-N
XLogP1.64
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

N-[(2-nitrophenyl)methyl]nonan-1-amine
CID 60669264
2-ethylsulfinyl-N-[(2-nitrophenyl)methyl]ethanamine
CID 115632377
N'-[(2-nitrophenyl)methyl]ethane-1,2-diamine;trihydrochloride
CID 175115663
N-[(2-chloro-4-nitrophenyl)methyl]-N'-ethyl-N'-methylethane-1,2-diamine
CID 62636775
N-[(2-nitrophenyl)methyl]-2-phenylethanamine
CID 2063752
N-[(2-nitrophenyl)methyl]but-3-yn-1-amine
CID 63656664
N'-[(2-nitrophenyl)methyl]propane-1,3-diamine
CID 60887414
1-(2-methylphenyl)-N-[(2-nitrophenyl)methyl]methanamine
CID 60664546
N-[(2-methylphenyl)methyl]-2-(2-nitrophenyl)ethanamine
CID 63063478
N,N,2,2-tetramethyl-N'-[(2-nitrophenyl)methyl]propane-1,3-diamine
CID 28572568
2-[[2-(2-nitrophenyl)ethylamino]methyl]phenol
CID 115656030
N-[(2-nitrophenyl)methyl]ethanesulfonamide
CID 47372545

Frequently Asked Questions

What is the IUPAC name of N'-ethyl-N'-methyl-N-[(2-nitrophenyl)methyl]ethane-1,2-diamine?
The IUPAC name of N'-ethyl-N'-methyl-N-[(2-nitrophenyl)methyl]ethane-1,2-diamine (CID 62635543) is N'-ethyl-N'-methyl-N-[(2-nitrophenyl)methyl]ethane-1,2-diamine.
What is the SMILES notation for N'-ethyl-N'-methyl-N-[(2-nitrophenyl)methyl]ethane-1,2-diamine?
The canonical SMILES for N'-ethyl-N'-methyl-N-[(2-nitrophenyl)methyl]ethane-1,2-diamine is CCN(C)CCNCc1ccccc1[N+](=O)[O-].
What is the InChIKey of N'-ethyl-N'-methyl-N-[(2-nitrophenyl)methyl]ethane-1,2-diamine?
The InChIKey is JURDKNWDRXSIGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2/c1-3-14(2)9-8-13-10-11-6-4-5-7-12(11)15(16)17/h4-7,13H,3,8-10H2,1-2H3.
What are the key properties of N'-ethyl-N'-methyl-N-[(2-nitrophenyl)methyl]ethane-1,2-diamine?
N'-ethyl-N'-methyl-N-[(2-nitrophenyl)methyl]ethane-1,2-diamine has a molecular weight of 237.30 g/mol, XLogP of 1.64, 7 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-nitrophenyl)methyl]ethane-1,2-diamine is sourced from PubChem (CID 62635543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).