2-[2-(tert-butylamino)ethylamino]-5-nitrobenzonitrile

C13H18N4O2 — CID 103642461

IUPAC2-[2-(tert-butylamino)ethylamino]-5-nitrobenzonitrile
SMILESCC(C)(C)NCCNc1ccc([N+](=O)[O-])cc1C#N
InChIInChI=1S/C13H18N4O2/c1-13(2,3)16-7-6-15-12-5-4-11(17(18)19)8-10(12)9-14/h4-5,8,15-16H,6-7H2,1-3H3
InChIKeySYRZDQIEYPTNEW-UHFFFAOYSA-N
MW262.31 g/mol
LogP2.27
Rot. Bonds5

About 2-[2-(tert-butylamino)ethylamino]-5-nitrobenzonitrile

2-[2-(tert-butylamino)ethylamino]-5-nitrobenzonitrile (PubChem CID 103642461) has the molecular formula C13H18N4O2 and a molecular weight of 262.31 g/mol. Its IUPAC name is 2-[2-(tert-butylamino)ethylamino]-5-nitrobenzonitrile.

Molecular Properties

Compound Name2-[2-(tert-butylamino)ethylamino]-5-nitrobenzonitrile
PubChem CID103642461
Molecular FormulaC13H18N4O2
Molecular Weight262.31 g/mol
Exact Mass262.14
IUPAC Name2-[2-(tert-butylamino)ethylamino]-5-nitrobenzonitrile
SMILESCC(C)(C)NCCNc1ccc([N+](=O)[O-])cc1C#N
InChIInChI=1S/C13H18N4O2/c1-13(2,3)16-7-6-15-12-5-4-11(17(18)19)8-10(12)9-14/h4-5,8,15-16H,6-7H2,1-3H3
InChIKeySYRZDQIEYPTNEW-UHFFFAOYSA-N
XLogP2.27
TPSA90.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-[2-(ethylamino)ethylamino]-5-nitrobenzonitrile
CID 62663550
2-(3,3-dimethylbutylamino)-5-nitrobenzonitrile
CID 47184868
tert-butyl N-[2-(2-cyano-4-nitroanilino)ethyl]carbamate
CID 103628271
5-nitro-2-(3,3,3-trifluoropropylamino)benzonitrile
CID 63226791
2-(tert-butylamino)-N-(2-cyano-4-nitrophenyl)acetamide
CID 78907414
5-nitro-2-(3-trimethylsilylpropylamino)benzonitrile
CID 100670079
2-(2-ethylsulfinylethylamino)-5-nitrobenzonitrile
CID 113236157
2-(2-cyano-4-nitroanilino)ethanesulfonamide
CID 43552415
2-[(2-ethyl-2-methylsulfanylbutyl)amino]-5-nitrobenzonitrile
CID 103704647
5-nitro-2-[(5-nitrofuran-2-yl)methylamino]benzonitrile
CID 43790290
7-(2-cyano-4-nitroanilino)heptanoic acid
CID 24695067
N-(2-cyano-4-nitrophenyl)-2,2-dimethylpropanamide
CID 23826376

Frequently Asked Questions

What is the IUPAC name of 2-[2-(tert-butylamino)ethylamino]-5-nitrobenzonitrile?
The IUPAC name of 2-[2-(tert-butylamino)ethylamino]-5-nitrobenzonitrile (CID 103642461) is 2-[2-(tert-butylamino)ethylamino]-5-nitrobenzonitrile.
What is the SMILES notation for 2-[2-(tert-butylamino)ethylamino]-5-nitrobenzonitrile?
The canonical SMILES for 2-[2-(tert-butylamino)ethylamino]-5-nitrobenzonitrile is CC(C)(C)NCCNc1ccc([N+](=O)[O-])cc1C#N.
What is the InChIKey of 2-[2-(tert-butylamino)ethylamino]-5-nitrobenzonitrile?
The InChIKey is SYRZDQIEYPTNEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O2/c1-13(2,3)16-7-6-15-12-5-4-11(17(18)19)8-10(12)9-14/h4-5,8,15-16H,6-7H2,1-3H3.
What are the key properties of 2-[2-(tert-butylamino)ethylamino]-5-nitrobenzonitrile?
2-[2-(tert-butylamino)ethylamino]-5-nitrobenzonitrile has a molecular weight of 262.31 g/mol, XLogP of 2.27, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(tert-butylamino)ethylamino]-5-nitrobenzonitrile is sourced from PubChem (CID 103642461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).