3-[(5-chloro-2-nitrophenyl)methyl-(2-methoxyethyl)amino]propanenitrile

C13H16ClN3O3 — CID 79421546

IUPAC3-[(5-chloro-2-nitrophenyl)methyl-(2-methoxyethyl)amino]propanenitrile
SMILESCOCCN(CCC#N)Cc1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H16ClN3O3/c1-20-8-7-16(6-2-5-15)10-11-9-12(14)3-4-13(11)17(18)19/h3-4,9H,2,6-8,10H2,1H3
InChIKeyIKKILUOUOOBIKW-UHFFFAOYSA-N
MW297.74 g/mol
LogP2.61
Rot. Bonds8

About 3-[(5-chloro-2-nitrophenyl)methyl-(2-methoxyethyl)amino]propanenitrile

3-[(5-chloro-2-nitrophenyl)methyl-(2-methoxyethyl)amino]propanenitrile (PubChem CID 79421546) has the molecular formula C13H16ClN3O3 and a molecular weight of 297.74 g/mol. Its IUPAC name is 3-[(5-chloro-2-nitrophenyl)methyl-(2-methoxyethyl)amino]propanenitrile.

Molecular Properties

Compound Name3-[(5-chloro-2-nitrophenyl)methyl-(2-methoxyethyl)amino]propanenitrile
PubChem CID79421546
Molecular FormulaC13H16ClN3O3
Molecular Weight297.74 g/mol
Exact Mass297.09
IUPAC Name3-[(5-chloro-2-nitrophenyl)methyl-(2-methoxyethyl)amino]propanenitrile
SMILESCOCCN(CCC#N)Cc1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H16ClN3O3/c1-20-8-7-16(6-2-5-15)10-11-9-12(14)3-4-13(11)17(18)19/h3-4,9H,2,6-8,10H2,1H3
InChIKeyIKKILUOUOOBIKW-UHFFFAOYSA-N
XLogP2.61
TPSA79.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.74
LogP ≤ 52.61
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-[(2-amino-4-chlorophenyl)methyl-(2-methoxyethyl)amino]propanenitrile
CID 63284421
3-[(2-fluoro-3-nitrophenyl)methyl-(2-methoxyethyl)amino]propanenitrile
CID 107348317
2-methoxy-N-(2-methoxyethyl)-N-[(2-nitrophenyl)methyl]ethanamine
CID 78807389
2-[(5-chloro-2-nitrophenyl)methyl-propylamino]ethanol
CID 79421462
2-[(4-chloro-2-nitrophenyl)methyl-(2-methoxyethyl)amino]acetic acid
CID 62102758
3-[(2-chloro-3-fluorophenyl)methyl-(2-methoxyethyl)amino]propanenitrile
CID 112550307
3-[[2-(2,5-dichlorophenyl)-2-oxoethyl]-(2-methoxyethyl)amino]propanenitrile
CID 63285295
3-[ethyl-[(2-nitrophenyl)methyl]amino]propanenitrile
CID 54942473
2-[(4-chloro-2-nitrophenyl)methyl-propylamino]acetonitrile
CID 62101935
ethyl 2-[(5-chloro-2-nitrophenyl)methyl-propylamino]acetate
CID 79423369
3-[(2,6-dichloro-4-pyridinyl)methyl-(2-methoxyethyl)amino]propanenitrile
CID 71986659
N'-[(5-chloro-2-nitrophenyl)methyl]-N'-methylethane-1,2-diamine
CID 79580674

Frequently Asked Questions

What is the IUPAC name of 3-[(5-chloro-2-nitrophenyl)methyl-(2-methoxyethyl)amino]propanenitrile?
The IUPAC name of 3-[(5-chloro-2-nitrophenyl)methyl-(2-methoxyethyl)amino]propanenitrile (CID 79421546) is 3-[(5-chloro-2-nitrophenyl)methyl-(2-methoxyethyl)amino]propanenitrile.
What is the SMILES notation for 3-[(5-chloro-2-nitrophenyl)methyl-(2-methoxyethyl)amino]propanenitrile?
The canonical SMILES for 3-[(5-chloro-2-nitrophenyl)methyl-(2-methoxyethyl)amino]propanenitrile is COCCN(CCC#N)Cc1cc(Cl)ccc1[N+](=O)[O-].
What is the InChIKey of 3-[(5-chloro-2-nitrophenyl)methyl-(2-methoxyethyl)amino]propanenitrile?
The InChIKey is IKKILUOUOOBIKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3O3/c1-20-8-7-16(6-2-5-15)10-11-9-12(14)3-4-13(11)17(18)19/h3-4,9H,2,6-8,10H2,1H3.
What are the key properties of 3-[(5-chloro-2-nitrophenyl)methyl-(2-methoxyethyl)amino]propanenitrile?
3-[(5-chloro-2-nitrophenyl)methyl-(2-methoxyethyl)amino]propanenitrile has a molecular weight of 297.74 g/mol, XLogP of 2.61, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chloro-2-nitrophenyl)methyl-(2-methoxyethyl)amino]propanenitrile is sourced from PubChem (CID 79421546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).