3-[ethyl-[(4-methoxy-3-nitrophenyl)methyl]amino]propanenitrile

C13H17N3O3 — CID 54993014

IUPAC3-[ethyl-[(4-methoxy-3-nitrophenyl)methyl]amino]propanenitrile
SMILESCCN(CCC#N)Cc1ccc(OC)c([N+](=O)[O-])c1
InChIInChI=1S/C13H17N3O3/c1-3-15(8-4-7-14)10-11-5-6-13(19-2)12(9-11)16(17)18/h5-6,9H,3-4,8,10H2,1-2H3
InChIKeyIVTUJDVQIIZALL-UHFFFAOYSA-N
MW263.30 g/mol
LogP2.34
Rot. Bonds7

About 3-[ethyl-[(4-methoxy-3-nitrophenyl)methyl]amino]propanenitrile

3-[ethyl-[(4-methoxy-3-nitrophenyl)methyl]amino]propanenitrile (PubChem CID 54993014) has the molecular formula C13H17N3O3 and a molecular weight of 263.30 g/mol. Its IUPAC name is 3-[ethyl-[(4-methoxy-3-nitrophenyl)methyl]amino]propanenitrile.

Molecular Properties

Compound Name3-[ethyl-[(4-methoxy-3-nitrophenyl)methyl]amino]propanenitrile
PubChem CID54993014
Molecular FormulaC13H17N3O3
Molecular Weight263.30 g/mol
Exact Mass263.13
IUPAC Name3-[ethyl-[(4-methoxy-3-nitrophenyl)methyl]amino]propanenitrile
SMILESCCN(CCC#N)Cc1ccc(OC)c([N+](=O)[O-])c1
InChIInChI=1S/C13H17N3O3/c1-3-15(8-4-7-14)10-11-5-6-13(19-2)12(9-11)16(17)18/h5-6,9H,3-4,8,10H2,1-2H3
InChIKeyIVTUJDVQIIZALL-UHFFFAOYSA-N
XLogP2.34
TPSA79.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[ethyl-[(2-methoxy-5-nitrophenyl)methyl]amino]propanenitrile
CID 54992822
2-chloro-N-(2-chloroethyl)-N-[(4-methoxy-3-nitrophenyl)methyl]ethanamine;hydrochloride
CID 12642797
2-[2-hydroxyethyl-[(4-methoxy-3-nitrophenyl)methyl]amino]ethanol chloride
CID 53347640
2-[(4-methoxy-3-nitrophenyl)methyl-propylamino]-N-propylacetamide
CID 87015074
3-[ethyl-[(2-nitrophenyl)methyl]amino]propanenitrile
CID 54942473
N'-[(4-methoxy-3-nitrophenyl)methyl]-N'-methylethane-1,2-diamine
CID 55103758
5-[(4-methoxy-3-nitrophenyl)methylamino]pentanenitrile
CID 119124851
N'-[(4-fluorophenyl)methyl]-N'-[(4-methoxy-3-nitrophenyl)methyl]ethane-1,2-diamine
CID 23912116
4-[[ethyl(propyl)amino]methyl]-N-methyl-2-nitroaniline
CID 62182905
3-[(4-bromo-2-nitrophenyl)methyl-ethylamino]propanenitrile
CID 114381576
3-[(2-chloro-6-nitrophenyl)methyl-ethylamino]propanenitrile
CID 55243812
methyl 3-[(4-methoxy-3-nitrophenyl)methyl-methylamino]propanoate
CID 62011082

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl-[(4-methoxy-3-nitrophenyl)methyl]amino]propanenitrile?
The IUPAC name of 3-[ethyl-[(4-methoxy-3-nitrophenyl)methyl]amino]propanenitrile (CID 54993014) is 3-[ethyl-[(4-methoxy-3-nitrophenyl)methyl]amino]propanenitrile.
What is the SMILES notation for 3-[ethyl-[(4-methoxy-3-nitrophenyl)methyl]amino]propanenitrile?
The canonical SMILES for 3-[ethyl-[(4-methoxy-3-nitrophenyl)methyl]amino]propanenitrile is CCN(CCC#N)Cc1ccc(OC)c([N+](=O)[O-])c1.
What is the InChIKey of 3-[ethyl-[(4-methoxy-3-nitrophenyl)methyl]amino]propanenitrile?
The InChIKey is IVTUJDVQIIZALL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3/c1-3-15(8-4-7-14)10-11-5-6-13(19-2)12(9-11)16(17)18/h5-6,9H,3-4,8,10H2,1-2H3.
What are the key properties of 3-[ethyl-[(4-methoxy-3-nitrophenyl)methyl]amino]propanenitrile?
3-[ethyl-[(4-methoxy-3-nitrophenyl)methyl]amino]propanenitrile has a molecular weight of 263.30 g/mol, XLogP of 2.34, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl-[(4-methoxy-3-nitrophenyl)methyl]amino]propanenitrile is sourced from PubChem (CID 54993014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).