3-N-(2,2-dimethylpropyl)-3-N-methyl-2-nitro-1-N-propylbenzene-1,3-diamine

C15H25N3O2 — CID 80818779

IUPAC3-N-(2,2-dimethylpropyl)-3-N-methyl-2-nitro-1-N-propylbenzene-1,3-diamine
SMILESCCCNc1cccc(N(C)CC(C)(C)C)c1[N+](=O)[O-]
InChIInChI=1S/C15H25N3O2/c1-6-10-16-12-8-7-9-13(14(12)18(19)20)17(5)11-15(2,3)4/h7-9,16H,6,10-11H2,1-5H3
InChIKeyJAKQWVFSRAQYEV-UHFFFAOYSA-N
MW279.38 g/mol
LogP3.90
Rot. Bonds6

About 3-N-(2,2-dimethylpropyl)-3-N-methyl-2-nitro-1-N-propylbenzene-1,3-diamine

3-N-(2,2-dimethylpropyl)-3-N-methyl-2-nitro-1-N-propylbenzene-1,3-diamine (PubChem CID 80818779) has the molecular formula C15H25N3O2 and a molecular weight of 279.38 g/mol. Its IUPAC name is 3-N-(2,2-dimethylpropyl)-3-N-methyl-2-nitro-1-N-propylbenzene-1,3-diamine.

Molecular Properties

Compound Name3-N-(2,2-dimethylpropyl)-3-N-methyl-2-nitro-1-N-propylbenzene-1,3-diamine
PubChem CID80818779
Molecular FormulaC15H25N3O2
Molecular Weight279.38 g/mol
Exact Mass279.19
IUPAC Name3-N-(2,2-dimethylpropyl)-3-N-methyl-2-nitro-1-N-propylbenzene-1,3-diamine
SMILESCCCNc1cccc(N(C)CC(C)(C)C)c1[N+](=O)[O-]
InChIInChI=1S/C15H25N3O2/c1-6-10-16-12-8-7-9-13(14(12)18(19)20)17(5)11-15(2,3)4/h7-9,16H,6,10-11H2,1-5H3
InChIKeyJAKQWVFSRAQYEV-UHFFFAOYSA-N
XLogP3.90
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 53.90
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

3-N,3-N-diethyl-2-nitro-1-N-propylbenzene-1,3-diamine
CID 80767484
2-nitro-1-N,3-N-dipropylbenzene-1,3-diamine
CID 80765798
3-N-ethyl-2-nitro-1-N-propyl-3-N-(2,2,2-trifluoroethyl)benzene-1,3-diamine
CID 80789477
3-N-methyl-2-nitro-1-N-propyl-3-N-(thiophen-3-ylmethyl)benzene-1,3-diamine
CID 80774178
3-N-methyl-3-N-(4-methylpentan-2-yl)-2-nitro-1-N-propylbenzene-1,3-diamine
CID 80788463
3-N-cyclopentyl-3-N-methyl-2-nitro-1-N-propylbenzene-1,3-diamine
CID 80775484
3-N-methyl-3-N-(1-methylsulfanylbutan-2-yl)-2-nitro-1-N-propylbenzene-1,3-diamine
CID 115988758
3-N-(2-methylsulfonylethyl)-2-nitro-1-N-propylbenzene-1,3-diamine
CID 80791907
3-N-(3-ethylpentan-3-yl)-2-nitro-1-N-propylbenzene-1,3-diamine
CID 80827036
3-hydrazinyl-N-methyl-2-nitro-N-(2,2,2-trifluoroethyl)aniline
CID 80899062
2-[3-(ethylamino)-N-methyl-2-nitroanilino]ethanol
CID 80771729
3-N-[2-[methyl(propan-2-yl)amino]ethyl]-2-nitro-1-N-propylbenzene-1,3-diamine
CID 80802709

Frequently Asked Questions

What is the IUPAC name of 3-N-(2,2-dimethylpropyl)-3-N-methyl-2-nitro-1-N-propylbenzene-1,3-diamine?
The IUPAC name of 3-N-(2,2-dimethylpropyl)-3-N-methyl-2-nitro-1-N-propylbenzene-1,3-diamine (CID 80818779) is 3-N-(2,2-dimethylpropyl)-3-N-methyl-2-nitro-1-N-propylbenzene-1,3-diamine.
What is the SMILES notation for 3-N-(2,2-dimethylpropyl)-3-N-methyl-2-nitro-1-N-propylbenzene-1,3-diamine?
The canonical SMILES for 3-N-(2,2-dimethylpropyl)-3-N-methyl-2-nitro-1-N-propylbenzene-1,3-diamine is CCCNc1cccc(N(C)CC(C)(C)C)c1[N+](=O)[O-].
What is the InChIKey of 3-N-(2,2-dimethylpropyl)-3-N-methyl-2-nitro-1-N-propylbenzene-1,3-diamine?
The InChIKey is JAKQWVFSRAQYEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O2/c1-6-10-16-12-8-7-9-13(14(12)18(19)20)17(5)11-15(2,3)4/h7-9,16H,6,10-11H2,1-5H3.
What are the key properties of 3-N-(2,2-dimethylpropyl)-3-N-methyl-2-nitro-1-N-propylbenzene-1,3-diamine?
3-N-(2,2-dimethylpropyl)-3-N-methyl-2-nitro-1-N-propylbenzene-1,3-diamine has a molecular weight of 279.38 g/mol, XLogP of 3.90, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(2,2-dimethylpropyl)-3-N-methyl-2-nitro-1-N-propylbenzene-1,3-diamine is sourced from PubChem (CID 80818779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).