1-N-[2-[methyl(propan-2-yl)amino]ethyl]-4-nitrobenzene-1,3-diamine

C12H20N4O2 — CID 106749260

IUPAC1-N-[2-[methyl(propan-2-yl)amino]ethyl]-4-nitrobenzene-1,3-diamine
SMILESCC(C)N(C)CCNc1ccc([N+](=O)[O-])c(N)c1
InChIInChI=1S/C12H20N4O2/c1-9(2)15(3)7-6-14-10-4-5-12(16(17)18)11(13)8-10/h4-5,8-9,14H,6-7,13H2,1-3H3
InChIKeyVTYLYMSIZUQPMO-UHFFFAOYSA-N
MW252.32 g/mol
LogP1.93
Rot. Bonds6

About 1-N-[2-[methyl(propan-2-yl)amino]ethyl]-4-nitrobenzene-1,3-diamine

1-N-[2-[methyl(propan-2-yl)amino]ethyl]-4-nitrobenzene-1,3-diamine (PubChem CID 106749260) has the molecular formula C12H20N4O2 and a molecular weight of 252.32 g/mol. Its IUPAC name is 1-N-[2-[methyl(propan-2-yl)amino]ethyl]-4-nitrobenzene-1,3-diamine.

Molecular Properties

Compound Name1-N-[2-[methyl(propan-2-yl)amino]ethyl]-4-nitrobenzene-1,3-diamine
PubChem CID106749260
Molecular FormulaC12H20N4O2
Molecular Weight252.32 g/mol
Exact Mass252.16
IUPAC Name1-N-[2-[methyl(propan-2-yl)amino]ethyl]-4-nitrobenzene-1,3-diamine
SMILESCC(C)N(C)CCNc1ccc([N+](=O)[O-])c(N)c1
InChIInChI=1S/C12H20N4O2/c1-9(2)15(3)7-6-14-10-4-5-12(16(17)18)11(13)8-10/h4-5,8-9,14H,6-7,13H2,1-3H3
InChIKeyVTYLYMSIZUQPMO-UHFFFAOYSA-N
XLogP1.93
TPSA84.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.32
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

3-amino-N-[2-[methyl(propan-2-yl)amino]ethyl]-4-nitrobenzenesulfonamide
CID 82845821
1-N-(4-methylpentyl)-4-nitrobenzene-1,3-diamine
CID 106749084
3-[2-(3-amino-4-nitroanilino)ethyl]-1,1-dimethylurea
CID 106749520
3-N-[2-[methyl(propan-2-yl)amino]ethyl]-5-nitrobenzene-1,3-diamine
CID 80832234
N'-butan-2-yl-N-(3-ethoxy-4-nitrophenyl)-N'-methylethane-1,2-diamine
CID 103894496
1-N-[2-(dimethylamino)-2-methylpropyl]-4-nitrobenzene-1,3-diamine
CID 106749181
4-nitro-1-N-prop-2-ynylbenzene-1,3-diamine
CID 106749229
1-N-but-2-ynyl-4-nitrobenzene-1,3-diamine
CID 106749572
4-(3-amino-4-nitroanilino)butanoate
CID 5276888
1-N-(1-amino-2,3-dimethylbutan-2-yl)-4-nitrobenzene-1,3-diamine
CID 106749964
1-N-(2-cyclopentylethyl)-4-nitrobenzene-1,3-diamine
CID 106749030
1-N-(2-ethoxy-2-methylpropyl)-4-nitrobenzene-1,3-diamine
CID 106749707

Frequently Asked Questions

What is the IUPAC name of 1-N-[2-[methyl(propan-2-yl)amino]ethyl]-4-nitrobenzene-1,3-diamine?
The IUPAC name of 1-N-[2-[methyl(propan-2-yl)amino]ethyl]-4-nitrobenzene-1,3-diamine (CID 106749260) is 1-N-[2-[methyl(propan-2-yl)amino]ethyl]-4-nitrobenzene-1,3-diamine.
What is the SMILES notation for 1-N-[2-[methyl(propan-2-yl)amino]ethyl]-4-nitrobenzene-1,3-diamine?
The canonical SMILES for 1-N-[2-[methyl(propan-2-yl)amino]ethyl]-4-nitrobenzene-1,3-diamine is CC(C)N(C)CCNc1ccc([N+](=O)[O-])c(N)c1.
What is the InChIKey of 1-N-[2-[methyl(propan-2-yl)amino]ethyl]-4-nitrobenzene-1,3-diamine?
The InChIKey is VTYLYMSIZUQPMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O2/c1-9(2)15(3)7-6-14-10-4-5-12(16(17)18)11(13)8-10/h4-5,8-9,14H,6-7,13H2,1-3H3.
What are the key properties of 1-N-[2-[methyl(propan-2-yl)amino]ethyl]-4-nitrobenzene-1,3-diamine?
1-N-[2-[methyl(propan-2-yl)amino]ethyl]-4-nitrobenzene-1,3-diamine has a molecular weight of 252.32 g/mol, XLogP of 1.93, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[2-[methyl(propan-2-yl)amino]ethyl]-4-nitrobenzene-1,3-diamine is sourced from PubChem (CID 106749260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).