3-[ethyl-[(2-nitrophenyl)methyl]amino]propanenitrile

C12H15N3O2 — CID 54942473

IUPAC3-[ethyl-[(2-nitrophenyl)methyl]amino]propanenitrile
SMILESCCN(CCC#N)Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C12H15N3O2/c1-2-14(9-5-8-13)10-11-6-3-4-7-12(11)15(16)17/h3-4,6-7H,2,5,9-10H2,1H3
InChIKeyXEZJUBIWUORMTI-UHFFFAOYSA-N
MW233.27 g/mol
LogP2.33
Rot. Bonds6

About 3-[ethyl-[(2-nitrophenyl)methyl]amino]propanenitrile

3-[ethyl-[(2-nitrophenyl)methyl]amino]propanenitrile (PubChem CID 54942473) has the molecular formula C12H15N3O2 and a molecular weight of 233.27 g/mol. Its IUPAC name is 3-[ethyl-[(2-nitrophenyl)methyl]amino]propanenitrile.

Molecular Properties

Compound Name3-[ethyl-[(2-nitrophenyl)methyl]amino]propanenitrile
PubChem CID54942473
Molecular FormulaC12H15N3O2
Molecular Weight233.27 g/mol
Exact Mass233.12
IUPAC Name3-[ethyl-[(2-nitrophenyl)methyl]amino]propanenitrile
SMILESCCN(CCC#N)Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C12H15N3O2/c1-2-14(9-5-8-13)10-11-6-3-4-7-12(11)15(16)17/h3-4,6-7H,2,5,9-10H2,1H3
InChIKeyXEZJUBIWUORMTI-UHFFFAOYSA-N
XLogP2.33
TPSA70.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 52.33
H-Bond Donors ≤ 50
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

3-[(4-bromo-2-nitrophenyl)methyl-ethylamino]propanenitrile
CID 114381576
3-[(2-chloro-6-nitrophenyl)methyl-ethylamino]propanenitrile
CID 55243812
3-[(2-fluoro-3-nitrophenyl)methyl-(2-methoxyethyl)amino]propanenitrile
CID 107348317
3-[ethyl-[(2-methoxy-5-nitrophenyl)methyl]amino]propanenitrile
CID 54992822
2,2-dimethyl-N'-[(2-nitrophenyl)methyl]-N'-propylpropane-1,3-diamine
CID 79667471
3-[ethyl-[(4-methoxy-3-nitrophenyl)methyl]amino]propanenitrile
CID 54993014
N-ethyl-N-[(2-fluoro-3-nitrophenyl)methyl]ethanamine
CID 70295850
3-[(2-hydrazinyl-3-nitrophenyl)methyl-(2-methylpropyl)amino]propanenitrile
CID 107352895
N-(2-cyanoethyl)-1-(2-nitrophenyl)-N-propan-2-ylmethanesulfonamide
CID 62020510
2-methoxy-N-(2-methoxyethyl)-N-[(2-nitrophenyl)methyl]ethanamine
CID 78807389
N-ethyl-2-[ethyl-[(2-nitrophenyl)methyl]amino]acetamide
CID 8682599
methyl 2-[(2-nitrophenyl)methyl-propylamino]acetate
CID 61035687

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl-[(2-nitrophenyl)methyl]amino]propanenitrile?
The IUPAC name of 3-[ethyl-[(2-nitrophenyl)methyl]amino]propanenitrile (CID 54942473) is 3-[ethyl-[(2-nitrophenyl)methyl]amino]propanenitrile.
What is the SMILES notation for 3-[ethyl-[(2-nitrophenyl)methyl]amino]propanenitrile?
The canonical SMILES for 3-[ethyl-[(2-nitrophenyl)methyl]amino]propanenitrile is CCN(CCC#N)Cc1ccccc1[N+](=O)[O-].
What is the InChIKey of 3-[ethyl-[(2-nitrophenyl)methyl]amino]propanenitrile?
The InChIKey is XEZJUBIWUORMTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2/c1-2-14(9-5-8-13)10-11-6-3-4-7-12(11)15(16)17/h3-4,6-7H,2,5,9-10H2,1H3.
What are the key properties of 3-[ethyl-[(2-nitrophenyl)methyl]amino]propanenitrile?
3-[ethyl-[(2-nitrophenyl)methyl]amino]propanenitrile has a molecular weight of 233.27 g/mol, XLogP of 2.33, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl-[(2-nitrophenyl)methyl]amino]propanenitrile is sourced from PubChem (CID 54942473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).