3-[(2-amino-5-nitrophenyl)methyl-methylamino]-2-methylpropanenitrile

C12H16N4O2 — CID 62183356

IUPAC3-[(2-amino-5-nitrophenyl)methyl-methylamino]-2-methylpropanenitrile
SMILESCC(C#N)CN(C)Cc1cc([N+](=O)[O-])ccc1N
InChIInChI=1S/C12H16N4O2/c1-9(6-13)7-15(2)8-10-5-11(16(17)18)3-4-12(10)14/h3-5,9H,7-8,14H2,1-2H3
InChIKeyIQXOJUYJLQZWJJ-UHFFFAOYSA-N
MW248.29 g/mol
LogP1.77
Rot. Bonds5

About 3-[(2-amino-5-nitrophenyl)methyl-methylamino]-2-methylpropanenitrile

3-[(2-amino-5-nitrophenyl)methyl-methylamino]-2-methylpropanenitrile (PubChem CID 62183356) has the molecular formula C12H16N4O2 and a molecular weight of 248.29 g/mol. Its IUPAC name is 3-[(2-amino-5-nitrophenyl)methyl-methylamino]-2-methylpropanenitrile.

Molecular Properties

Compound Name3-[(2-amino-5-nitrophenyl)methyl-methylamino]-2-methylpropanenitrile
PubChem CID62183356
Molecular FormulaC12H16N4O2
Molecular Weight248.29 g/mol
Exact Mass248.13
IUPAC Name3-[(2-amino-5-nitrophenyl)methyl-methylamino]-2-methylpropanenitrile
SMILESCC(C#N)CN(C)Cc1cc([N+](=O)[O-])ccc1N
InChIInChI=1S/C12H16N4O2/c1-9(6-13)7-15(2)8-10-5-11(16(17)18)3-4-12(10)14/h3-5,9H,7-8,14H2,1-2H3
InChIKeyIQXOJUYJLQZWJJ-UHFFFAOYSA-N
XLogP1.77
TPSA96.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.29
LogP ≤ 51.77
H-Bond Donors ≤ 51
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-[(5-chloro-2-nitrophenyl)methyl-methylamino]-2-methylpropanenitrile
CID 79421061
2-[[methyl(2-propan-2-yloxyethyl)amino]methyl]-4-nitroaniline
CID 81074477
2-amino-N-(2-cyanopropyl)-N-ethyl-5-nitrobenzenesulfonamide
CID 62151323
3-[(2-bromo-3-nitrophenyl)methyl-methylamino]-2-methylpropanenitrile
CID 114048650
2-[[(2-chlorophenyl)methyl-methylamino]methyl]-4-nitroaniline
CID 62209688
2-methyl-3-[methyl-[2-(3-nitrophenyl)-2-oxoethyl]amino]propanenitrile
CID 62051688
N-[(2-chloro-5-nitrophenyl)methyl]-2,2-difluoro-N-methylethanamine
CID 115624782
3-(2-fluoro-N-methyl-4-nitroanilino)-2-methylpropanenitrile
CID 54949151
N-(2-cyanopropyl)-N-methyl-1-(4-nitrophenyl)methanesulfonamide
CID 47402468
N-methyl-2-[[methyl(3-methylbutyl)amino]methyl]-4-nitroaniline
CID 62207410
3-[(2,5-difluorophenyl)methyl-methylamino]-2-methylpropanenitrile
CID 55148841
4-nitro-2-propylaniline
CID 21492038

Frequently Asked Questions

What is the IUPAC name of 3-[(2-amino-5-nitrophenyl)methyl-methylamino]-2-methylpropanenitrile?
The IUPAC name of 3-[(2-amino-5-nitrophenyl)methyl-methylamino]-2-methylpropanenitrile (CID 62183356) is 3-[(2-amino-5-nitrophenyl)methyl-methylamino]-2-methylpropanenitrile.
What is the SMILES notation for 3-[(2-amino-5-nitrophenyl)methyl-methylamino]-2-methylpropanenitrile?
The canonical SMILES for 3-[(2-amino-5-nitrophenyl)methyl-methylamino]-2-methylpropanenitrile is CC(C#N)CN(C)Cc1cc([N+](=O)[O-])ccc1N.
What is the InChIKey of 3-[(2-amino-5-nitrophenyl)methyl-methylamino]-2-methylpropanenitrile?
The InChIKey is IQXOJUYJLQZWJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O2/c1-9(6-13)7-15(2)8-10-5-11(16(17)18)3-4-12(10)14/h3-5,9H,7-8,14H2,1-2H3.
What are the key properties of 3-[(2-amino-5-nitrophenyl)methyl-methylamino]-2-methylpropanenitrile?
3-[(2-amino-5-nitrophenyl)methyl-methylamino]-2-methylpropanenitrile has a molecular weight of 248.29 g/mol, XLogP of 1.77, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-amino-5-nitrophenyl)methyl-methylamino]-2-methylpropanenitrile is sourced from PubChem (CID 62183356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).