3-[(4-methyl-3-nitrophenyl)methylamino]pentanenitrile

C13H17N3O2 — CID 55101458

IUPAC3-[(4-methyl-3-nitrophenyl)methylamino]pentanenitrile
SMILESCCC(CC#N)NCc1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C13H17N3O2/c1-3-12(6-7-14)15-9-11-5-4-10(2)13(8-11)16(17)18/h4-5,8,12,15H,3,6,9H2,1-2H3
InChIKeyBJXNIKJSJMTEFZ-UHFFFAOYSA-N
MW247.30 g/mol
LogP2.69
Rot. Bonds6

About 3-[(4-methyl-3-nitrophenyl)methylamino]pentanenitrile

3-[(4-methyl-3-nitrophenyl)methylamino]pentanenitrile (PubChem CID 55101458) has the molecular formula C13H17N3O2 and a molecular weight of 247.30 g/mol. Its IUPAC name is 3-[(4-methyl-3-nitrophenyl)methylamino]pentanenitrile.

Molecular Properties

Compound Name3-[(4-methyl-3-nitrophenyl)methylamino]pentanenitrile
PubChem CID55101458
Molecular FormulaC13H17N3O2
Molecular Weight247.30 g/mol
Exact Mass247.13
IUPAC Name3-[(4-methyl-3-nitrophenyl)methylamino]pentanenitrile
SMILESCCC(CC#N)NCc1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C13H17N3O2/c1-3-12(6-7-14)15-9-11-5-4-10(2)13(8-11)16(17)18/h4-5,8,12,15H,3,6,9H2,1-2H3
InChIKeyBJXNIKJSJMTEFZ-UHFFFAOYSA-N
XLogP2.69
TPSA78.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

N-(1-cyanobutan-2-yl)-4-methyl-3-nitrobenzenesulfonamide
CID 62647076
1-ethylsulfanyl-N-[(4-methyl-3-nitrophenyl)methyl]propan-2-amine
CID 115660639
(2R)-2-[[4-(methylamino)-3-nitrophenyl]methylamino]butan-1-ol
CID 95567452
3-(naphthalen-2-ylmethylamino)pentanenitrile
CID 55101550
2-[1-(4-methyl-3-nitrophenyl)ethylamino]acetonitrile
CID 84598222
3-[(2-chloro-5-nitrophenyl)methylamino]pentanenitrile
CID 62645697
N-[(4-methyl-3-nitrophenyl)methyl]octan-2-amine
CID 43223050
4-ethylsulfanyl-N-[(4-methyl-3-nitrophenyl)methyl]butan-2-amine
CID 115660431
methyl (2S)-3-methyl-2-[(4-methyl-3-nitrophenyl)methylamino]butanoate
CID 43776089
N-[(4-bromo-3-nitrophenyl)methyl]hexan-3-amine
CID 62117990
2-(4-ethylphenyl)-2-[(4-methyl-3-nitrophenyl)methylamino]ethanol
CID 109380448
3-[(4-bromo-3-fluorophenyl)methylamino]pentanenitrile
CID 81436828

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methyl-3-nitrophenyl)methylamino]pentanenitrile?
The IUPAC name of 3-[(4-methyl-3-nitrophenyl)methylamino]pentanenitrile (CID 55101458) is 3-[(4-methyl-3-nitrophenyl)methylamino]pentanenitrile.
What is the SMILES notation for 3-[(4-methyl-3-nitrophenyl)methylamino]pentanenitrile?
The canonical SMILES for 3-[(4-methyl-3-nitrophenyl)methylamino]pentanenitrile is CCC(CC#N)NCc1ccc(C)c([N+](=O)[O-])c1.
What is the InChIKey of 3-[(4-methyl-3-nitrophenyl)methylamino]pentanenitrile?
The InChIKey is BJXNIKJSJMTEFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2/c1-3-12(6-7-14)15-9-11-5-4-10(2)13(8-11)16(17)18/h4-5,8,12,15H,3,6,9H2,1-2H3.
What are the key properties of 3-[(4-methyl-3-nitrophenyl)methylamino]pentanenitrile?
3-[(4-methyl-3-nitrophenyl)methylamino]pentanenitrile has a molecular weight of 247.30 g/mol, XLogP of 2.69, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methyl-3-nitrophenyl)methylamino]pentanenitrile is sourced from PubChem (CID 55101458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).