2-[2-(ethylamino)-3-methoxypropyl]-5-nitrobenzonitrile

C13H17N3O3 — CID 115501697

IUPAC2-[2-(ethylamino)-3-methoxypropyl]-5-nitrobenzonitrile
SMILESCCNC(COC)Cc1ccc([N+](=O)[O-])cc1C#N
InChIInChI=1S/C13H17N3O3/c1-3-15-12(9-19-2)6-10-4-5-13(16(17)18)7-11(10)8-14/h4-5,7,12,15H,3,6,9H2,1-2H3
InChIKeyNUYBKRHTVVFSGB-UHFFFAOYSA-N
MW263.30 g/mol
LogP1.63
Rot. Bonds7

About 2-[2-(ethylamino)-3-methoxypropyl]-5-nitrobenzonitrile

2-[2-(ethylamino)-3-methoxypropyl]-5-nitrobenzonitrile (PubChem CID 115501697) has the molecular formula C13H17N3O3 and a molecular weight of 263.30 g/mol. Its IUPAC name is 2-[2-(ethylamino)-3-methoxypropyl]-5-nitrobenzonitrile.

Molecular Properties

Compound Name2-[2-(ethylamino)-3-methoxypropyl]-5-nitrobenzonitrile
PubChem CID115501697
Molecular FormulaC13H17N3O3
Molecular Weight263.30 g/mol
Exact Mass263.13
IUPAC Name2-[2-(ethylamino)-3-methoxypropyl]-5-nitrobenzonitrile
SMILESCCNC(COC)Cc1ccc([N+](=O)[O-])cc1C#N
InChIInChI=1S/C13H17N3O3/c1-3-15-12(9-19-2)6-10-4-5-13(16(17)18)7-11(10)8-14/h4-5,7,12,15H,3,6,9H2,1-2H3
InChIKeyNUYBKRHTVVFSGB-UHFFFAOYSA-N
XLogP1.63
TPSA88.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 51.63
H-Bond Donors ≤ 51
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

2-[3-methoxy-2-(propylamino)propyl]-5-nitrobenzonitrile
CID 115501698
2-(2-chloro-3-methoxypropyl)-5-nitrobenzonitrile
CID 115501754
N-ethyl-1-(4-fluoro-2-nitrophenyl)-3-methoxypropan-2-amine
CID 63197736
methyl (2R)-2-amino-3-(2-cyano-4-nitrophenyl)propanoate
CID 171238149
2-(2-bromopropyl)-5-nitrobenzonitrile
CID 115501767
1-(2-iodo-4-nitrophenyl)-3-methoxy-N-methylpropan-2-amine
CID 66093309
1-(2-bromo-4-nitrophenyl)-3-methoxy-N-methylpropan-2-amine
CID 55162581
N-ethyl-1-(2-iodo-4-nitrophenyl)butan-2-amine
CID 66094131
N-[(2,4-dinitrophenyl)methyl]-1-methoxybutan-2-amine
CID 66222001
2-(2-hydroxy-3,3-dimethylbutyl)-5-nitrobenzonitrile
CID 115501747
2-ethyl-4-nitrobenzonitrile
CID 67236310
CID 176958927
CID 176958927

Frequently Asked Questions

What is the IUPAC name of 2-[2-(ethylamino)-3-methoxypropyl]-5-nitrobenzonitrile?
The IUPAC name of 2-[2-(ethylamino)-3-methoxypropyl]-5-nitrobenzonitrile (CID 115501697) is 2-[2-(ethylamino)-3-methoxypropyl]-5-nitrobenzonitrile.
What is the SMILES notation for 2-[2-(ethylamino)-3-methoxypropyl]-5-nitrobenzonitrile?
The canonical SMILES for 2-[2-(ethylamino)-3-methoxypropyl]-5-nitrobenzonitrile is CCNC(COC)Cc1ccc([N+](=O)[O-])cc1C#N.
What is the InChIKey of 2-[2-(ethylamino)-3-methoxypropyl]-5-nitrobenzonitrile?
The InChIKey is NUYBKRHTVVFSGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3/c1-3-15-12(9-19-2)6-10-4-5-13(16(17)18)7-11(10)8-14/h4-5,7,12,15H,3,6,9H2,1-2H3.
What are the key properties of 2-[2-(ethylamino)-3-methoxypropyl]-5-nitrobenzonitrile?
2-[2-(ethylamino)-3-methoxypropyl]-5-nitrobenzonitrile has a molecular weight of 263.30 g/mol, XLogP of 1.63, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(ethylamino)-3-methoxypropyl]-5-nitrobenzonitrile is sourced from PubChem (CID 115501697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).