2-[1-(2-methoxy-5-methylphenyl)ethylamino]-5-nitrobenzonitrile

C17H17N3O3 — CID 51210495

IUPAC2-[1-(2-methoxy-5-methylphenyl)ethylamino]-5-nitrobenzonitrile
SMILESCOc1ccc(C)cc1C(C)Nc1ccc([N+](=O)[O-])cc1C#N
InChIInChI=1S/C17H17N3O3/c1-11-4-7-17(23-3)15(8-11)12(2)19-16-6-5-14(20(21)22)9-13(16)10-18/h4-9,12,19H,1-3H3
InChIKeyPPPJCJKMWWMKAL-UHFFFAOYSA-N
MW311.34 g/mol
LogP3.96
Rot. Bonds5

About 2-[1-(2-methoxy-5-methylphenyl)ethylamino]-5-nitrobenzonitrile

2-[1-(2-methoxy-5-methylphenyl)ethylamino]-5-nitrobenzonitrile (PubChem CID 51210495) has the molecular formula C17H17N3O3 and a molecular weight of 311.34 g/mol. Its IUPAC name is 2-[1-(2-methoxy-5-methylphenyl)ethylamino]-5-nitrobenzonitrile.

Molecular Properties

Compound Name2-[1-(2-methoxy-5-methylphenyl)ethylamino]-5-nitrobenzonitrile
PubChem CID51210495
Molecular FormulaC17H17N3O3
Molecular Weight311.34 g/mol
Exact Mass311.13
IUPAC Name2-[1-(2-methoxy-5-methylphenyl)ethylamino]-5-nitrobenzonitrile
SMILESCOc1ccc(C)cc1C(C)Nc1ccc([N+](=O)[O-])cc1C#N
InChIInChI=1S/C17H17N3O3/c1-11-4-7-17(23-3)15(8-11)12(2)19-16-6-5-14(20(21)22)9-13(16)10-18/h4-9,12,19H,1-3H3
InChIKeyPPPJCJKMWWMKAL-UHFFFAOYSA-N
XLogP3.96
TPSA88.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 53.96
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-[1-(2,5-dimethylthiophen-3-yl)ethylamino]-5-nitrobenzonitrile
CID 43432184
2-methoxy-N-[1-(2-methylphenyl)ethyl]-5-nitroaniline
CID 43717785
3-fluoro-4-[1-(2-methoxy-5-methylphenyl)ethylamino]benzonitrile
CID 78980856
2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-5-nitrobenzonitrile
CID 9183904
5-nitro-2-[[(1R)-1-phenylethyl]amino]benzonitrile
CID 7922994
2-[1-(5-methylfuran-2-yl)ethylamino]-5-nitrobenzonitrile
CID 43025707
2-[1-(5-methylthiophen-2-yl)ethylamino]-5-nitrobenzonitrile
CID 43742440
N-[1-(2-fluorophenyl)ethyl]-2-methoxy-4-nitroaniline
CID 43720078
N-[1-(2-fluorophenyl)ethyl]-2-methoxy-5-nitroaniline
CID 43717791
2-(2,4-dimethylanilino)-5-nitrobenzonitrile
CID 9187363
N-[1-(2-methoxy-4-methylphenyl)ethyl]-2-nitroaniline
CID 43785497
2-[[(1S)-1-[4-(difluoromethoxy)phenyl]ethyl]amino]-5-nitrobenzonitrile
CID 25345829

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-methoxy-5-methylphenyl)ethylamino]-5-nitrobenzonitrile?
The IUPAC name of 2-[1-(2-methoxy-5-methylphenyl)ethylamino]-5-nitrobenzonitrile (CID 51210495) is 2-[1-(2-methoxy-5-methylphenyl)ethylamino]-5-nitrobenzonitrile.
What is the SMILES notation for 2-[1-(2-methoxy-5-methylphenyl)ethylamino]-5-nitrobenzonitrile?
The canonical SMILES for 2-[1-(2-methoxy-5-methylphenyl)ethylamino]-5-nitrobenzonitrile is COc1ccc(C)cc1C(C)Nc1ccc([N+](=O)[O-])cc1C#N.
What is the InChIKey of 2-[1-(2-methoxy-5-methylphenyl)ethylamino]-5-nitrobenzonitrile?
The InChIKey is PPPJCJKMWWMKAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O3/c1-11-4-7-17(23-3)15(8-11)12(2)19-16-6-5-14(20(21)22)9-13(16)10-18/h4-9,12,19H,1-3H3.
What are the key properties of 2-[1-(2-methoxy-5-methylphenyl)ethylamino]-5-nitrobenzonitrile?
2-[1-(2-methoxy-5-methylphenyl)ethylamino]-5-nitrobenzonitrile has a molecular weight of 311.34 g/mol, XLogP of 3.96, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-methoxy-5-methylphenyl)ethylamino]-5-nitrobenzonitrile is sourced from PubChem (CID 51210495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).