2-ethyl-2-N-(2-methyl-6-nitrophenyl)butane-1,2-diamine

C13H21N3O2 — CID 115553875

IUPAC2-ethyl-2-N-(2-methyl-6-nitrophenyl)butane-1,2-diamine
SMILESCCC(CC)(CN)Nc1c(C)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H21N3O2/c1-4-13(5-2,9-14)15-12-10(3)7-6-8-11(12)16(17)18/h6-8,15H,4-5,9,14H2,1-3H3
InChIKeyOHJSOVRBTDKWGU-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.83
Rot. Bonds6

About 2-ethyl-2-N-(2-methyl-6-nitrophenyl)butane-1,2-diamine

2-ethyl-2-N-(2-methyl-6-nitrophenyl)butane-1,2-diamine (PubChem CID 115553875) has the molecular formula C13H21N3O2 and a molecular weight of 251.33 g/mol. Its IUPAC name is 2-ethyl-2-N-(2-methyl-6-nitrophenyl)butane-1,2-diamine.

Molecular Properties

Compound Name2-ethyl-2-N-(2-methyl-6-nitrophenyl)butane-1,2-diamine
PubChem CID115553875
Molecular FormulaC13H21N3O2
Molecular Weight251.33 g/mol
Exact Mass251.16
IUPAC Name2-ethyl-2-N-(2-methyl-6-nitrophenyl)butane-1,2-diamine
SMILESCCC(CC)(CN)Nc1c(C)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H21N3O2/c1-4-13(5-2,9-14)15-12-10(3)7-6-8-11(12)16(17)18/h6-8,15H,4-5,9,14H2,1-3H3
InChIKeyOHJSOVRBTDKWGU-UHFFFAOYSA-N
XLogP2.83
TPSA81.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.83
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

2-N-(2-chloro-6-nitrophenyl)-2-ethylbutane-1,2-diamine
CID 114062753
2-cyclopropyl-2-N-(2-methyl-6-nitrophenyl)propane-1,2-diamine
CID 115553955
2-methyl-N-(2-methylpentan-2-yl)-6-nitroaniline
CID 113471825
2-ethyl-2-N-(3-nitro-2-pyridinyl)butane-1,2-diamine
CID 63888017
2-methyl-N-(2-methylbut-3-yn-2-yl)-6-nitroaniline
CID 115551470
N-[3-(aminomethyl)pentan-3-yl]-2-methyl-3-nitrobenzamide;hydrochloride
CID 119569053
N-bromo-2-methyl-6-nitroaniline
CID 140553007
2-ethyl-2-N-(4-fluoro-5-methyl-2-nitrophenyl)butane-1,2-diamine
CID 103594177
2-N-(3-ethoxy-4-nitrophenyl)-2-ethylbutane-1,2-diamine
CID 63887031
2-ethyl-2-N-(3-methylsulfonyl-2-nitrophenyl)butane-1,2-diamine
CID 82000112
2-methyl-N-(2-methylbutyl)-6-nitroaniline
CID 115551443
2-N,2-N,2-trimethyl-1-N-(2-methyl-6-nitrophenyl)propane-1,2-diamine
CID 113333905

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-N-(2-methyl-6-nitrophenyl)butane-1,2-diamine?
The IUPAC name of 2-ethyl-2-N-(2-methyl-6-nitrophenyl)butane-1,2-diamine (CID 115553875) is 2-ethyl-2-N-(2-methyl-6-nitrophenyl)butane-1,2-diamine.
What is the SMILES notation for 2-ethyl-2-N-(2-methyl-6-nitrophenyl)butane-1,2-diamine?
The canonical SMILES for 2-ethyl-2-N-(2-methyl-6-nitrophenyl)butane-1,2-diamine is CCC(CC)(CN)Nc1c(C)cccc1[N+](=O)[O-].
What is the InChIKey of 2-ethyl-2-N-(2-methyl-6-nitrophenyl)butane-1,2-diamine?
The InChIKey is OHJSOVRBTDKWGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2/c1-4-13(5-2,9-14)15-12-10(3)7-6-8-11(12)16(17)18/h6-8,15H,4-5,9,14H2,1-3H3.
What are the key properties of 2-ethyl-2-N-(2-methyl-6-nitrophenyl)butane-1,2-diamine?
2-ethyl-2-N-(2-methyl-6-nitrophenyl)butane-1,2-diamine has a molecular weight of 251.33 g/mol, XLogP of 2.83, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-N-(2-methyl-6-nitrophenyl)butane-1,2-diamine is sourced from PubChem (CID 115553875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).