2,2-dimethyl-N'-(4-methyl-3-nitrophenyl)-N'-propylpropane-1,3-diamine

C15H25N3O2 — CID 79662040

IUPAC2,2-dimethyl-N'-(4-methyl-3-nitrophenyl)-N'-propylpropane-1,3-diamine
SMILESCCCN(CC(C)(C)CN)c1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C15H25N3O2/c1-5-8-17(11-15(3,4)10-16)13-7-6-12(2)14(9-13)18(19)20/h6-7,9H,5,8,10-11,16H2,1-4H3
InChIKeyXFOCSJSLEWYVLZ-UHFFFAOYSA-N
MW279.38 g/mol
LogP3.10
Rot. Bonds7

About 2,2-dimethyl-N'-(4-methyl-3-nitrophenyl)-N'-propylpropane-1,3-diamine

2,2-dimethyl-N'-(4-methyl-3-nitrophenyl)-N'-propylpropane-1,3-diamine (PubChem CID 79662040) has the molecular formula C15H25N3O2 and a molecular weight of 279.38 g/mol. Its IUPAC name is 2,2-dimethyl-N'-(4-methyl-3-nitrophenyl)-N'-propylpropane-1,3-diamine.

Molecular Properties

Compound Name2,2-dimethyl-N'-(4-methyl-3-nitrophenyl)-N'-propylpropane-1,3-diamine
PubChem CID79662040
Molecular FormulaC15H25N3O2
Molecular Weight279.38 g/mol
Exact Mass279.19
IUPAC Name2,2-dimethyl-N'-(4-methyl-3-nitrophenyl)-N'-propylpropane-1,3-diamine
SMILESCCCN(CC(C)(C)CN)c1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C15H25N3O2/c1-5-8-17(11-15(3,4)10-16)13-7-6-12(2)14(9-13)18(19)20/h6-7,9H,5,8,10-11,16H2,1-4H3
InChIKeyXFOCSJSLEWYVLZ-UHFFFAOYSA-N
XLogP3.10
TPSA72.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 53.10
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

2-(4-methyl-3-nitro-N-propylanilino)ethanol
CID 62911117
N'-(4-iodo-2-nitrophenyl)-2,2-dimethyl-N'-propylpropane-1,3-diamine
CID 79661125
methyl 2-(4-methyl-3-nitro-N-propylanilino)acetate
CID 62911973
N'-(4-chloro-5-fluoro-2-nitrophenyl)-2,2-dimethyl-N'-propylpropane-1,3-diamine
CID 79665675
6-N-(3-amino-2,2-dimethylpropyl)-3-nitro-6-N-propylpyridine-2,6-diamine
CID 79816318
2,2-dimethyl-N'-(4-methyl-3-nitro-2-pyridinyl)-N'-propylpropane-1,3-diamine
CID 79662279
2-nitro-4-N,4-N-dipropylbenzene-1,4-diamine
CID 154940241
4-ethyl-3-nitro-N,N-dipropylaniline
CID 68587667
N'-(2,6-dichloro-4-nitrophenyl)-2,2-dimethyl-N'-propylpropane-1,3-diamine
CID 106891844
3-(N-ethyl-4-methyl-3-nitroanilino)propan-1-ol
CID 113468956
N'-ethyl-2,2-dimethyl-N'-(2-methyl-4-nitrophenyl)propane-1,3-diamine
CID 79662094
2,2-dimethyl-N'-[(2-nitrophenyl)methyl]-N'-propylpropane-1,3-diamine
CID 79667471

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-N'-(4-methyl-3-nitrophenyl)-N'-propylpropane-1,3-diamine?
The IUPAC name of 2,2-dimethyl-N'-(4-methyl-3-nitrophenyl)-N'-propylpropane-1,3-diamine (CID 79662040) is 2,2-dimethyl-N'-(4-methyl-3-nitrophenyl)-N'-propylpropane-1,3-diamine.
What is the SMILES notation for 2,2-dimethyl-N'-(4-methyl-3-nitrophenyl)-N'-propylpropane-1,3-diamine?
The canonical SMILES for 2,2-dimethyl-N'-(4-methyl-3-nitrophenyl)-N'-propylpropane-1,3-diamine is CCCN(CC(C)(C)CN)c1ccc(C)c([N+](=O)[O-])c1.
What is the InChIKey of 2,2-dimethyl-N'-(4-methyl-3-nitrophenyl)-N'-propylpropane-1,3-diamine?
The InChIKey is XFOCSJSLEWYVLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O2/c1-5-8-17(11-15(3,4)10-16)13-7-6-12(2)14(9-13)18(19)20/h6-7,9H,5,8,10-11,16H2,1-4H3.
What are the key properties of 2,2-dimethyl-N'-(4-methyl-3-nitrophenyl)-N'-propylpropane-1,3-diamine?
2,2-dimethyl-N'-(4-methyl-3-nitrophenyl)-N'-propylpropane-1,3-diamine has a molecular weight of 279.38 g/mol, XLogP of 3.10, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-N'-(4-methyl-3-nitrophenyl)-N'-propylpropane-1,3-diamine is sourced from PubChem (CID 79662040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).