3-N-[3-(dimethylamino)-2,2-dimethylpropyl]-1-N-ethyl-2-nitrobenzene-1,3-diamine

C15H26N4O2 — CID 80771221

IUPAC3-N-[3-(dimethylamino)-2,2-dimethylpropyl]-1-N-ethyl-2-nitrobenzene-1,3-diamine
SMILESCCNc1cccc(NCC(C)(C)CN(C)C)c1[N+](=O)[O-]
InChIInChI=1S/C15H26N4O2/c1-6-16-12-8-7-9-13(14(12)19(20)21)17-10-15(2,3)11-18(4)5/h7-9,16-17H,6,10-11H2,1-5H3
InChIKeyFAGAUISKQAUNIT-UHFFFAOYSA-N
MW294.40 g/mol
LogP3.03
Rot. Bonds8

About 3-N-[3-(dimethylamino)-2,2-dimethylpropyl]-1-N-ethyl-2-nitrobenzene-1,3-diamine

3-N-[3-(dimethylamino)-2,2-dimethylpropyl]-1-N-ethyl-2-nitrobenzene-1,3-diamine (PubChem CID 80771221) has the molecular formula C15H26N4O2 and a molecular weight of 294.40 g/mol. Its IUPAC name is 3-N-[3-(dimethylamino)-2,2-dimethylpropyl]-1-N-ethyl-2-nitrobenzene-1,3-diamine.

Molecular Properties

Compound Name3-N-[3-(dimethylamino)-2,2-dimethylpropyl]-1-N-ethyl-2-nitrobenzene-1,3-diamine
PubChem CID80771221
Molecular FormulaC15H26N4O2
Molecular Weight294.40 g/mol
Exact Mass294.21
IUPAC Name3-N-[3-(dimethylamino)-2,2-dimethylpropyl]-1-N-ethyl-2-nitrobenzene-1,3-diamine
SMILESCCNc1cccc(NCC(C)(C)CN(C)C)c1[N+](=O)[O-]
InChIInChI=1S/C15H26N4O2/c1-6-16-12-8-7-9-13(14(12)19(20)21)17-10-15(2,3)11-18(4)5/h7-9,16-17H,6,10-11H2,1-5H3
InChIKeyFAGAUISKQAUNIT-UHFFFAOYSA-N
XLogP3.03
TPSA70.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.40
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

N,N,2,2-tetramethyl-N'-(3-methyl-2-nitrophenyl)propane-1,3-diamine
CID 102604986
N'-(3-fluoro-2-nitrophenyl)-N,N,2,2-tetramethylpropane-1,3-diamine
CID 60790330
1-N,3-N-diethyl-2-nitrobenzene-1,3-diamine
CID 45118197
1-N-ethyl-2-nitro-3-N-(2,2,2-trifluoroethyl)benzene-1,3-diamine
CID 80777995
3-[[3-(ethylamino)-2-nitroanilino]methyl]pentan-3-ol
CID 80842998
3-N-[3-(dimethylamino)propyl]-1-N-ethyl-2-nitrobenzene-1,3-diamine
CID 80778166
1-[3-(ethylamino)-2-nitroanilino]-2,4-dimethylpentan-2-ol
CID 80832645
1-N-ethyl-2-nitro-3-N-(2,4,4-trimethylpentan-2-yl)benzene-1,3-diamine
CID 80790980
3-bromo-N-ethyl-2-nitroaniline
CID 119085708
1-(dimethylamino)-3-(3-ethoxy-2-nitroanilino)-2-methylpropan-2-ol
CID 104695638
1-N,3-N,3-N-triethyl-2-nitrobenzene-1,3-diamine
CID 80766771
N-(2,2-dimethylbutyl)-3-methylsulfonyl-2-nitroaniline
CID 103462398

Frequently Asked Questions

What is the IUPAC name of 3-N-[3-(dimethylamino)-2,2-dimethylpropyl]-1-N-ethyl-2-nitrobenzene-1,3-diamine?
The IUPAC name of 3-N-[3-(dimethylamino)-2,2-dimethylpropyl]-1-N-ethyl-2-nitrobenzene-1,3-diamine (CID 80771221) is 3-N-[3-(dimethylamino)-2,2-dimethylpropyl]-1-N-ethyl-2-nitrobenzene-1,3-diamine.
What is the SMILES notation for 3-N-[3-(dimethylamino)-2,2-dimethylpropyl]-1-N-ethyl-2-nitrobenzene-1,3-diamine?
The canonical SMILES for 3-N-[3-(dimethylamino)-2,2-dimethylpropyl]-1-N-ethyl-2-nitrobenzene-1,3-diamine is CCNc1cccc(NCC(C)(C)CN(C)C)c1[N+](=O)[O-].
What is the InChIKey of 3-N-[3-(dimethylamino)-2,2-dimethylpropyl]-1-N-ethyl-2-nitrobenzene-1,3-diamine?
The InChIKey is FAGAUISKQAUNIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N4O2/c1-6-16-12-8-7-9-13(14(12)19(20)21)17-10-15(2,3)11-18(4)5/h7-9,16-17H,6,10-11H2,1-5H3.
What are the key properties of 3-N-[3-(dimethylamino)-2,2-dimethylpropyl]-1-N-ethyl-2-nitrobenzene-1,3-diamine?
3-N-[3-(dimethylamino)-2,2-dimethylpropyl]-1-N-ethyl-2-nitrobenzene-1,3-diamine has a molecular weight of 294.40 g/mol, XLogP of 3.03, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[3-(dimethylamino)-2,2-dimethylpropyl]-1-N-ethyl-2-nitrobenzene-1,3-diamine is sourced from PubChem (CID 80771221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).