N'-ethyl-N'-(3-methyl-4-nitrophenyl)ethane-1,2-diamine

C11H17N3O2 — CID 114900637

IUPACN'-ethyl-N'-(3-methyl-4-nitrophenyl)ethane-1,2-diamine
SMILESCCN(CCN)c1ccc([N+](=O)[O-])c(C)c1
InChIInChI=1S/C11H17N3O2/c1-3-13(7-6-12)10-4-5-11(14(15)16)9(2)8-10/h4-5,8H,3,6-7,12H2,1-2H3
InChIKeyZUHRWWVOWAWADJ-UHFFFAOYSA-N
MW223.28 g/mol
LogP1.69
Rot. Bonds5

About N'-ethyl-N'-(3-methyl-4-nitrophenyl)ethane-1,2-diamine

N'-ethyl-N'-(3-methyl-4-nitrophenyl)ethane-1,2-diamine (PubChem CID 114900637) has the molecular formula C11H17N3O2 and a molecular weight of 223.28 g/mol. Its IUPAC name is N'-ethyl-N'-(3-methyl-4-nitrophenyl)ethane-1,2-diamine.

Molecular Properties

Compound NameN'-ethyl-N'-(3-methyl-4-nitrophenyl)ethane-1,2-diamine
PubChem CID114900637
Molecular FormulaC11H17N3O2
Molecular Weight223.28 g/mol
Exact Mass223.13
IUPAC NameN'-ethyl-N'-(3-methyl-4-nitrophenyl)ethane-1,2-diamine
SMILESCCN(CCN)c1ccc([N+](=O)[O-])c(C)c1
InChIInChI=1S/C11H17N3O2/c1-3-13(7-6-12)10-4-5-11(14(15)16)9(2)8-10/h4-5,8H,3,6-7,12H2,1-2H3
InChIKeyZUHRWWVOWAWADJ-UHFFFAOYSA-N
XLogP1.69
TPSA72.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.28
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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'-(3-ethoxy-4-nitrophenyl)-N'-ethylethane-1,2-diamine
CID 114900597
methyl 3-(N-ethyl-3-methyl-4-nitroanilino)propanoate
CID 62005722
2-(3-methyl-4-nitro-N-propylanilino)acetic acid
CID 61009102
ethyl 2-(3-methyl-4-nitro-N-propylanilino)acetate
CID 62007213
N-butyl-N-ethyl-3-iodo-4-nitroaniline
CID 106493796
3-(N-ethyl-4-methyl-3-nitroanilino)propan-1-ol
CID 113468956
N'-ethyl-N'-(5-methyl-3-nitro-2-pyridinyl)ethane-1,2-diamine
CID 114900555
1-N-ethyl-1-N-(2-methoxyethyl)-4-nitrobenzene-1,3-diamine
CID 106751571
N'-ethyl-N'-[4-[(E)-2-(4-nitrophenyl)ethenyl]phenyl]ethane-1,2-diamine
CID 90277351
N'-ethyl-N'-(4-iodo-2-nitrophenyl)ethane-1,2-diamine
CID 114900595
methyl 3-(N-ethyl-4-methyl-3-nitroanilino)propanoate
CID 62911658
4-N-ethyl-4-N-(3-methyl-4-nitrophenyl)cyclohexane-1,4-diamine
CID 79112418

Frequently Asked Questions

What is the IUPAC name of N'-ethyl-N'-(3-methyl-4-nitrophenyl)ethane-1,2-diamine?
The IUPAC name of N'-ethyl-N'-(3-methyl-4-nitrophenyl)ethane-1,2-diamine (CID 114900637) is N'-ethyl-N'-(3-methyl-4-nitrophenyl)ethane-1,2-diamine.
What is the SMILES notation for N'-ethyl-N'-(3-methyl-4-nitrophenyl)ethane-1,2-diamine?
The canonical SMILES for N'-ethyl-N'-(3-methyl-4-nitrophenyl)ethane-1,2-diamine is CCN(CCN)c1ccc([N+](=O)[O-])c(C)c1.
What is the InChIKey of N'-ethyl-N'-(3-methyl-4-nitrophenyl)ethane-1,2-diamine?
The InChIKey is ZUHRWWVOWAWADJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O2/c1-3-13(7-6-12)10-4-5-11(14(15)16)9(2)8-10/h4-5,8H,3,6-7,12H2,1-2H3.
What are the key properties of N'-ethyl-N'-(3-methyl-4-nitrophenyl)ethane-1,2-diamine?
N'-ethyl-N'-(3-methyl-4-nitrophenyl)ethane-1,2-diamine has a molecular weight of 223.28 g/mol, XLogP of 1.69, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-ethyl-N'-(3-methyl-4-nitrophenyl)ethane-1,2-diamine is sourced from PubChem (CID 114900637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).