2-N,2-N,2-trimethyl-1-N-(2-methyl-6-nitrophenyl)propane-1,2-diamine

C13H21N3O2 — CID 113333905

IUPAC2-N,2-N,2-trimethyl-1-N-(2-methyl-6-nitrophenyl)propane-1,2-diamine
SMILESCc1cccc([N+](=O)[O-])c1NCC(C)(C)N(C)C
InChIInChI=1S/C13H21N3O2/c1-10-7-6-8-11(16(17)18)12(10)14-9-13(2,3)15(4)5/h6-8,14H,9H2,1-5H3
InChIKeyCDFOCOXSZWAOIC-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.66
Rot. Bonds5

About 2-N,2-N,2-trimethyl-1-N-(2-methyl-6-nitrophenyl)propane-1,2-diamine

2-N,2-N,2-trimethyl-1-N-(2-methyl-6-nitrophenyl)propane-1,2-diamine (PubChem CID 113333905) has the molecular formula C13H21N3O2 and a molecular weight of 251.33 g/mol. Its IUPAC name is 2-N,2-N,2-trimethyl-1-N-(2-methyl-6-nitrophenyl)propane-1,2-diamine.

Molecular Properties

Compound Name2-N,2-N,2-trimethyl-1-N-(2-methyl-6-nitrophenyl)propane-1,2-diamine
PubChem CID113333905
Molecular FormulaC13H21N3O2
Molecular Weight251.33 g/mol
Exact Mass251.16
IUPAC Name2-N,2-N,2-trimethyl-1-N-(2-methyl-6-nitrophenyl)propane-1,2-diamine
SMILESCc1cccc([N+](=O)[O-])c1NCC(C)(C)N(C)C
InChIInChI=1S/C13H21N3O2/c1-10-7-6-8-11(16(17)18)12(10)14-9-13(2,3)15(4)5/h6-8,14H,9H2,1-5H3
InChIKeyCDFOCOXSZWAOIC-UHFFFAOYSA-N
XLogP2.66
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.66
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

1-N-(2-chloro-6-nitrophenyl)-2-N,2-N,2-trimethylpropane-1,2-diamine
CID 55032974
2-[[2-(dimethylamino)-2-methylpropyl]amino]-3-nitrobenzoic acid
CID 115932328
N-(2-cyclopropylethyl)-2-methyl-6-nitroaniline
CID 79033691
N-(2-methyl-6-nitrophenyl)-N',N'-di(propan-2-yl)ethane-1,2-diamine
CID 78918366
2-methyl-N-(2-methylsulfinylpropyl)-6-nitroaniline
CID 115764354
N-[2-(dimethylamino)-2-methylpropyl]-2-hydrazinyl-3-nitrobenzamide
CID 115937099
N-bromo-2-methyl-6-nitroaniline
CID 140553007
2-methyl-N-(2-methylbutyl)-6-nitroaniline
CID 115551443
2-methyl-N-(2-methylpentan-2-yl)-6-nitroaniline
CID 113471825
N-[(1-aminocyclobutyl)methyl]-2-methyl-6-nitroaniline
CID 103353989
N-ethyl-N'-(2-methyl-6-nitrophenyl)propane-1,3-diamine
CID 115553819
N-[2-(2-methyl-6-nitroanilino)ethyl]methanesulfonamide
CID 78918376

Frequently Asked Questions

What is the IUPAC name of 2-N,2-N,2-trimethyl-1-N-(2-methyl-6-nitrophenyl)propane-1,2-diamine?
The IUPAC name of 2-N,2-N,2-trimethyl-1-N-(2-methyl-6-nitrophenyl)propane-1,2-diamine (CID 113333905) is 2-N,2-N,2-trimethyl-1-N-(2-methyl-6-nitrophenyl)propane-1,2-diamine.
What is the SMILES notation for 2-N,2-N,2-trimethyl-1-N-(2-methyl-6-nitrophenyl)propane-1,2-diamine?
The canonical SMILES for 2-N,2-N,2-trimethyl-1-N-(2-methyl-6-nitrophenyl)propane-1,2-diamine is Cc1cccc([N+](=O)[O-])c1NCC(C)(C)N(C)C.
What is the InChIKey of 2-N,2-N,2-trimethyl-1-N-(2-methyl-6-nitrophenyl)propane-1,2-diamine?
The InChIKey is CDFOCOXSZWAOIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2/c1-10-7-6-8-11(16(17)18)12(10)14-9-13(2,3)15(4)5/h6-8,14H,9H2,1-5H3.
What are the key properties of 2-N,2-N,2-trimethyl-1-N-(2-methyl-6-nitrophenyl)propane-1,2-diamine?
2-N,2-N,2-trimethyl-1-N-(2-methyl-6-nitrophenyl)propane-1,2-diamine has a molecular weight of 251.33 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,2-N,2-trimethyl-1-N-(2-methyl-6-nitrophenyl)propane-1,2-diamine is sourced from PubChem (CID 113333905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).