2-[[(2R)-2-(dimethylamino)-3-ethylpentyl]amino]-5-nitrobenzonitrile

C16H24N4O2 — CID 25490406

IUPAC2-[[(2R)-2-(dimethylamino)-3-ethylpentyl]amino]-5-nitrobenzonitrile
SMILESCCC(CC)[C@H](CNc1ccc([N+](=O)[O-])cc1C#N)N(C)C
InChIInChI=1S/C16H24N4O2/c1-5-12(6-2)16(19(3)4)11-18-15-8-7-14(20(21)22)9-13(15)10-17/h7-9,12,16,18H,5-6,11H2,1-4H3/t16-/m0/s1
InChIKeyIHROYLQGXXNQNU-INIZCTEOSA-N
MW304.39 g/mol
LogP3.24
Rot. Bonds8

About 2-[[(2R)-2-(dimethylamino)-3-ethylpentyl]amino]-5-nitrobenzonitrile

2-[[(2R)-2-(dimethylamino)-3-ethylpentyl]amino]-5-nitrobenzonitrile (PubChem CID 25490406) has the molecular formula C16H24N4O2 and a molecular weight of 304.39 g/mol. Its IUPAC name is 2-[[(2R)-2-(dimethylamino)-3-ethylpentyl]amino]-5-nitrobenzonitrile.

Molecular Properties

Compound Name2-[[(2R)-2-(dimethylamino)-3-ethylpentyl]amino]-5-nitrobenzonitrile
PubChem CID25490406
Molecular FormulaC16H24N4O2
Molecular Weight304.39 g/mol
Exact Mass304.19
IUPAC Name2-[[(2R)-2-(dimethylamino)-3-ethylpentyl]amino]-5-nitrobenzonitrile
SMILESCCC(CC)[C@H](CNc1ccc([N+](=O)[O-])cc1C#N)N(C)C
InChIInChI=1S/C16H24N4O2/c1-5-12(6-2)16(19(3)4)11-18-15-8-7-14(20(21)22)9-13(15)10-17/h7-9,12,16,18H,5-6,11H2,1-4H3/t16-/m0/s1
InChIKeyIHROYLQGXXNQNU-INIZCTEOSA-N
XLogP3.24
TPSA82.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 53.24
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-[[(2R)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]amino]-5-nitrobenzonitrile
CID 7922904
2-[[(2S)-2-(diethylamino)-4-methylpentyl]amino]-5-nitrobenzonitrile
CID 31658265
2-[(2-amino-3-hydroxybutyl)amino]-5-nitrobenzonitrile
CID 64539801
4-(2-cyano-4-nitroanilino)-3-methoxybutanoic acid
CID 103153739
2-[[2-(diethylamino)-3-phenylpropyl]amino]-5-nitrobenzonitrile
CID 46429073
2-[2-(ethylamino)ethylamino]-5-nitrobenzonitrile
CID 62663550
2-(2-cyano-4-nitroanilino)-N,N-diethylacetamide
CID 47419478
2-(3,3-dimethylbutylamino)-5-nitrobenzonitrile
CID 47184868
2-[(2-ethyl-2-methylsulfanylbutyl)amino]-5-nitrobenzonitrile
CID 103704647
[(1S)-2-(2-cyano-4-nitroanilino)-1-(4-methoxyphenyl)ethyl]-dimethylazanium
CID 7761243
2-[2-(tert-butylamino)ethylamino]-5-nitrobenzonitrile
CID 103642461
2-(2-ethylsulfinylethylamino)-5-nitrobenzonitrile
CID 113236157

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-2-(dimethylamino)-3-ethylpentyl]amino]-5-nitrobenzonitrile?
The IUPAC name of 2-[[(2R)-2-(dimethylamino)-3-ethylpentyl]amino]-5-nitrobenzonitrile (CID 25490406) is 2-[[(2R)-2-(dimethylamino)-3-ethylpentyl]amino]-5-nitrobenzonitrile.
What is the SMILES notation for 2-[[(2R)-2-(dimethylamino)-3-ethylpentyl]amino]-5-nitrobenzonitrile?
The canonical SMILES for 2-[[(2R)-2-(dimethylamino)-3-ethylpentyl]amino]-5-nitrobenzonitrile is CCC(CC)[C@H](CNc1ccc([N+](=O)[O-])cc1C#N)N(C)C.
What is the InChIKey of 2-[[(2R)-2-(dimethylamino)-3-ethylpentyl]amino]-5-nitrobenzonitrile?
The InChIKey is IHROYLQGXXNQNU-INIZCTEOSA-N. The full InChI is InChI=1S/C16H24N4O2/c1-5-12(6-2)16(19(3)4)11-18-15-8-7-14(20(21)22)9-13(15)10-17/h7-9,12,16,18H,5-6,11H2,1-4H3/t16-/m0/s1.
What are the key properties of 2-[[(2R)-2-(dimethylamino)-3-ethylpentyl]amino]-5-nitrobenzonitrile?
2-[[(2R)-2-(dimethylamino)-3-ethylpentyl]amino]-5-nitrobenzonitrile has a molecular weight of 304.39 g/mol, XLogP of 3.24, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R)-2-(dimethylamino)-3-ethylpentyl]amino]-5-nitrobenzonitrile is sourced from PubChem (CID 25490406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).