2-[[(2R)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]amino]-5-nitrobenzonitrile

C19H22N4O2 — CID 7922904

IUPAC2-[[(2R)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]amino]-5-nitrobenzonitrile
SMILESCCc1ccc([C@H](CNc2ccc([N+](=O)[O-])cc2C#N)N(C)C)cc1
InChIInChI=1S/C19H22N4O2/c1-4-14-5-7-15(8-6-14)19(22(2)3)13-21-18-10-9-17(23(24)25)11-16(18)12-20/h5-11,19,21H,4,13H2,1-3H3/t19-/m0/s1
InChIKeyIZOWFPRLUYBQPZ-IBGZPJMESA-N
MW338.41 g/mol
LogP3.74
Rot. Bonds7

About 2-[[(2R)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]amino]-5-nitrobenzonitrile

2-[[(2R)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]amino]-5-nitrobenzonitrile (PubChem CID 7922904) has the molecular formula C19H22N4O2 and a molecular weight of 338.41 g/mol. Its IUPAC name is 2-[[(2R)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]amino]-5-nitrobenzonitrile.

Molecular Properties

Compound Name2-[[(2R)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]amino]-5-nitrobenzonitrile
PubChem CID7922904
Molecular FormulaC19H22N4O2
Molecular Weight338.41 g/mol
Exact Mass338.17
IUPAC Name2-[[(2R)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]amino]-5-nitrobenzonitrile
SMILESCCc1ccc([C@H](CNc2ccc([N+](=O)[O-])cc2C#N)N(C)C)cc1
InChIInChI=1S/C19H22N4O2/c1-4-14-5-7-15(8-6-14)19(22(2)3)13-21-18-10-9-17(23(24)25)11-16(18)12-20/h5-11,19,21H,4,13H2,1-3H3/t19-/m0/s1
InChIKeyIZOWFPRLUYBQPZ-IBGZPJMESA-N
XLogP3.74
TPSA82.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 53.74
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-[[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]amino]-N-methyl-5-nitrobenzamide
CID 87020755
2-[[(2R)-2-(dimethylamino)-3-ethylpentyl]amino]-5-nitrobenzonitrile
CID 25490406
4-[[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]amino]-3-nitrobenzenesulfonamide
CID 55347014
2-[[2-(diethylamino)-3-phenylpropyl]amino]-5-nitrobenzonitrile
CID 46429073
(1R)-N'-(2-chloro-4-nitrophenyl)-N,N-dimethyl-1-phenylethane-1,2-diamine
CID 7834758
2-[[(2S)-2-(diethylamino)-4-methylpentyl]amino]-5-nitrobenzonitrile
CID 31658265
N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-2-fluoro-4-nitrobenzamide
CID 87021093
2-[(2-amino-3-hydroxybutyl)amino]-5-nitrobenzonitrile
CID 64539801
[(1R)-1-(2-chlorophenyl)-2-(2-cyano-4-nitroanilino)ethyl]-dimethylazanium
CID 9110106
1-[(2S)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-3-(4-nitrophenyl)thiourea
CID 8656435
[(1S)-2-(2-cyano-4-nitroanilino)-1-(4-methoxyphenyl)ethyl]-dimethylazanium
CID 7761243
2-[2-(ethylamino)ethylamino]-5-nitrobenzonitrile
CID 62663550

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]amino]-5-nitrobenzonitrile?
The IUPAC name of 2-[[(2R)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]amino]-5-nitrobenzonitrile (CID 7922904) is 2-[[(2R)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]amino]-5-nitrobenzonitrile.
What is the SMILES notation for 2-[[(2R)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]amino]-5-nitrobenzonitrile?
The canonical SMILES for 2-[[(2R)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]amino]-5-nitrobenzonitrile is CCc1ccc([C@H](CNc2ccc([N+](=O)[O-])cc2C#N)N(C)C)cc1.
What is the InChIKey of 2-[[(2R)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]amino]-5-nitrobenzonitrile?
The InChIKey is IZOWFPRLUYBQPZ-IBGZPJMESA-N. The full InChI is InChI=1S/C19H22N4O2/c1-4-14-5-7-15(8-6-14)19(22(2)3)13-21-18-10-9-17(23(24)25)11-16(18)12-20/h5-11,19,21H,4,13H2,1-3H3/t19-/m0/s1.
What are the key properties of 2-[[(2R)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]amino]-5-nitrobenzonitrile?
2-[[(2R)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]amino]-5-nitrobenzonitrile has a molecular weight of 338.41 g/mol, XLogP of 3.74, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]amino]-5-nitrobenzonitrile is sourced from PubChem (CID 7922904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).