1-N-[2-(dimethylamino)ethyl]-1-N-methyl-2-nitro-5-propan-2-yloxybenzene-1,4-diamine

C14H24N4O3 — CID 140851194

IUPAC1-N-[2-(dimethylamino)ethyl]-1-N-methyl-2-nitro-5-propan-2-yloxybenzene-1,4-diamine
SMILESCC(C)Oc1cc(N(C)CCN(C)C)c([N+](=O)[O-])cc1N
InChIInChI=1S/C14H24N4O3/c1-10(2)21-14-9-12(17(5)7-6-16(3)4)13(18(19)20)8-11(14)15/h8-10H,6-7,15H2,1-5H3
InChIKeyIATNWTSMYSHNCH-UHFFFAOYSA-N
MW296.37 g/mol
LogP1.96
Rot. Bonds7

About 1-N-[2-(dimethylamino)ethyl]-1-N-methyl-2-nitro-5-propan-2-yloxybenzene-1,4-diamine

1-N-[2-(dimethylamino)ethyl]-1-N-methyl-2-nitro-5-propan-2-yloxybenzene-1,4-diamine (PubChem CID 140851194) has the molecular formula C14H24N4O3 and a molecular weight of 296.37 g/mol. Its IUPAC name is 1-N-[2-(dimethylamino)ethyl]-1-N-methyl-2-nitro-5-propan-2-yloxybenzene-1,4-diamine.

Molecular Properties

Compound Name1-N-[2-(dimethylamino)ethyl]-1-N-methyl-2-nitro-5-propan-2-yloxybenzene-1,4-diamine
PubChem CID140851194
Molecular FormulaC14H24N4O3
Molecular Weight296.37 g/mol
Exact Mass296.18
IUPAC Name1-N-[2-(dimethylamino)ethyl]-1-N-methyl-2-nitro-5-propan-2-yloxybenzene-1,4-diamine
SMILESCC(C)Oc1cc(N(C)CCN(C)C)c([N+](=O)[O-])cc1N
InChIInChI=1S/C14H24N4O3/c1-10(2)21-14-9-12(17(5)7-6-16(3)4)13(18(19)20)8-11(14)15/h8-10H,6-7,15H2,1-5H3
InChIKeyIATNWTSMYSHNCH-UHFFFAOYSA-N
XLogP1.96
TPSA84.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-N-[2-(dimethylamino)ethyl]-2-N-methyl-3-nitro-6-propan-2-yloxypyridine-2,5-diamine
CID 118861324
1-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitrophenyl]-2-methylguanidine
CID 145449390
N'-(5-fluoro-2-nitrophenyl)-N,N,N'-trimethylethane-1,2-diamine
CID 90383171
2-(4-amino-5-methoxy-N-methyl-2-nitroanilino)-N,N-dimethylpropanamide
CID 162113277
4-fluoro-2-nitro-5-propan-2-yloxyaniline
CID 125493038
1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methyl-2-nitro-3-pyrimidin-2-ylbenzene-1,4-diamine
CID 175886045
3-[2-(dimethylamino)ethyl-methylamino]-4-nitrobenzoic acid
CID 82784235
3-nitro-5-propan-2-yloxypyridin-4-amine
CID 130057896
6-bromo-2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-8-methylpyrido[2,3-d]pyrimidin-7-one
CID 171500377
4-cyclopropyloxy-2-N-[2-(dimethylamino)ethyl]-1-N,2-N-dimethyl-5-nitrobenzene-1,2-diamine
CID 146561159
2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-8-methyl-6-pyridin-4-ylpyrido[2,3-d]pyrimidin-7-one
CID 171500385
4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-1-N-[4-(1-methylbenzimidazol-2-yl)pyrimidin-2-yl]-5-nitrobenzene-1,4-diamine
CID 178090246

Frequently Asked Questions

What is the IUPAC name of 1-N-[2-(dimethylamino)ethyl]-1-N-methyl-2-nitro-5-propan-2-yloxybenzene-1,4-diamine?
The IUPAC name of 1-N-[2-(dimethylamino)ethyl]-1-N-methyl-2-nitro-5-propan-2-yloxybenzene-1,4-diamine (CID 140851194) is 1-N-[2-(dimethylamino)ethyl]-1-N-methyl-2-nitro-5-propan-2-yloxybenzene-1,4-diamine.
What is the SMILES notation for 1-N-[2-(dimethylamino)ethyl]-1-N-methyl-2-nitro-5-propan-2-yloxybenzene-1,4-diamine?
The canonical SMILES for 1-N-[2-(dimethylamino)ethyl]-1-N-methyl-2-nitro-5-propan-2-yloxybenzene-1,4-diamine is CC(C)Oc1cc(N(C)CCN(C)C)c([N+](=O)[O-])cc1N.
What is the InChIKey of 1-N-[2-(dimethylamino)ethyl]-1-N-methyl-2-nitro-5-propan-2-yloxybenzene-1,4-diamine?
The InChIKey is IATNWTSMYSHNCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N4O3/c1-10(2)21-14-9-12(17(5)7-6-16(3)4)13(18(19)20)8-11(14)15/h8-10H,6-7,15H2,1-5H3.
What are the key properties of 1-N-[2-(dimethylamino)ethyl]-1-N-methyl-2-nitro-5-propan-2-yloxybenzene-1,4-diamine?
1-N-[2-(dimethylamino)ethyl]-1-N-methyl-2-nitro-5-propan-2-yloxybenzene-1,4-diamine has a molecular weight of 296.37 g/mol, XLogP of 1.96, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[2-(dimethylamino)ethyl]-1-N-methyl-2-nitro-5-propan-2-yloxybenzene-1,4-diamine is sourced from PubChem (CID 140851194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).