3-N-[2-(dimethylamino)ethyl]-3-N-methyl-5-nitro-1-N-propylbenzene-1,3-diamine

C14H24N4O2 — CID 80845787

IUPAC3-N-[2-(dimethylamino)ethyl]-3-N-methyl-5-nitro-1-N-propylbenzene-1,3-diamine
SMILESCCCNc1cc(N(C)CCN(C)C)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H24N4O2/c1-5-6-15-12-9-13(11-14(10-12)18(19)20)17(4)8-7-16(2)3/h9-11,15H,5-8H2,1-4H3
InChIKeyXKTGQMRXYXXQTR-UHFFFAOYSA-N
MW280.37 g/mol
LogP2.41
Rot. Bonds8

About 3-N-[2-(dimethylamino)ethyl]-3-N-methyl-5-nitro-1-N-propylbenzene-1,3-diamine

3-N-[2-(dimethylamino)ethyl]-3-N-methyl-5-nitro-1-N-propylbenzene-1,3-diamine (PubChem CID 80845787) has the molecular formula C14H24N4O2 and a molecular weight of 280.37 g/mol. Its IUPAC name is 3-N-[2-(dimethylamino)ethyl]-3-N-methyl-5-nitro-1-N-propylbenzene-1,3-diamine.

Molecular Properties

Compound Name3-N-[2-(dimethylamino)ethyl]-3-N-methyl-5-nitro-1-N-propylbenzene-1,3-diamine
PubChem CID80845787
Molecular FormulaC14H24N4O2
Molecular Weight280.37 g/mol
Exact Mass280.19
IUPAC Name3-N-[2-(dimethylamino)ethyl]-3-N-methyl-5-nitro-1-N-propylbenzene-1,3-diamine
SMILESCCCNc1cc(N(C)CCN(C)C)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H24N4O2/c1-5-6-15-12-9-13(11-14(10-12)18(19)20)17(4)8-7-16(2)3/h9-11,15H,5-8H2,1-4H3
InChIKeyXKTGQMRXYXXQTR-UHFFFAOYSA-N
XLogP2.41
TPSA61.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 52.41
H-Bond Donors ≤ 51
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

3-N,3-N-dimethyl-5-nitro-1-N-propylbenzene-1,3-diamine
CID 80765756
3-N-[2-(dimethylamino)ethyl]-1-N-methyl-5-nitrobenzene-1,3-diamine
CID 80770656
3-[3-(dimethylamino)propoxy]-5-nitro-N-propylaniline
CID 80871824
1-N,3-N-dimethyl-5-nitro-3-N-pentylbenzene-1,3-diamine
CID 80784506
N'-(3-hydrazinyl-5-nitrophenyl)-N,N,N'-trimethylpropane-1,3-diamine
CID 80909909
3-methylsulfanyl-5-nitro-N-propylaniline
CID 80885666
2-[N-(2,2-difluoroethyl)-3-nitro-5-(propylamino)anilino]ethanol
CID 107495088
2-[3-nitro-5-(propylamino)anilino]ethanol
CID 80766320
3-N-(2-methylbutan-2-yl)-5-nitro-1-N-propylbenzene-1,3-diamine
CID 80768062
3-ethylsulfanyl-5-nitro-N-propylaniline
CID 80888712
N-ethyl-2-[3-nitro-5-(propylamino)anilino]acetamide
CID 80788196
3-N-(3-methylcyclopentyl)-5-nitro-1-N-propylbenzene-1,3-diamine
CID 114542063

Frequently Asked Questions

What is the IUPAC name of 3-N-[2-(dimethylamino)ethyl]-3-N-methyl-5-nitro-1-N-propylbenzene-1,3-diamine?
The IUPAC name of 3-N-[2-(dimethylamino)ethyl]-3-N-methyl-5-nitro-1-N-propylbenzene-1,3-diamine (CID 80845787) is 3-N-[2-(dimethylamino)ethyl]-3-N-methyl-5-nitro-1-N-propylbenzene-1,3-diamine.
What is the SMILES notation for 3-N-[2-(dimethylamino)ethyl]-3-N-methyl-5-nitro-1-N-propylbenzene-1,3-diamine?
The canonical SMILES for 3-N-[2-(dimethylamino)ethyl]-3-N-methyl-5-nitro-1-N-propylbenzene-1,3-diamine is CCCNc1cc(N(C)CCN(C)C)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-N-[2-(dimethylamino)ethyl]-3-N-methyl-5-nitro-1-N-propylbenzene-1,3-diamine?
The InChIKey is XKTGQMRXYXXQTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N4O2/c1-5-6-15-12-9-13(11-14(10-12)18(19)20)17(4)8-7-16(2)3/h9-11,15H,5-8H2,1-4H3.
What are the key properties of 3-N-[2-(dimethylamino)ethyl]-3-N-methyl-5-nitro-1-N-propylbenzene-1,3-diamine?
3-N-[2-(dimethylamino)ethyl]-3-N-methyl-5-nitro-1-N-propylbenzene-1,3-diamine has a molecular weight of 280.37 g/mol, XLogP of 2.41, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[2-(dimethylamino)ethyl]-3-N-methyl-5-nitro-1-N-propylbenzene-1,3-diamine is sourced from PubChem (CID 80845787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).