2-[[(2S)-2-(diethylamino)-4-methylpentyl]amino]-5-nitrobenzonitrile

C17H26N4O2 — CID 31658265

IUPAC2-[[(2S)-2-(diethylamino)-4-methylpentyl]amino]-5-nitrobenzonitrile
SMILESCCN(CC)[C@H](CNc1ccc([N+](=O)[O-])cc1C#N)CC(C)C
InChIInChI=1S/C17H26N4O2/c1-5-20(6-2)16(9-13(3)4)12-19-17-8-7-15(21(22)23)10-14(17)11-18/h7-8,10,13,16,19H,5-6,9,12H2,1-4H3/t16-/m0/s1
InChIKeyHCUDXBSGVWLHDP-INIZCTEOSA-N
MW318.42 g/mol
LogP3.63
Rot. Bonds9

About 2-[[(2S)-2-(diethylamino)-4-methylpentyl]amino]-5-nitrobenzonitrile

2-[[(2S)-2-(diethylamino)-4-methylpentyl]amino]-5-nitrobenzonitrile (PubChem CID 31658265) has the molecular formula C17H26N4O2 and a molecular weight of 318.42 g/mol. Its IUPAC name is 2-[[(2S)-2-(diethylamino)-4-methylpentyl]amino]-5-nitrobenzonitrile.

Molecular Properties

Compound Name2-[[(2S)-2-(diethylamino)-4-methylpentyl]amino]-5-nitrobenzonitrile
PubChem CID31658265
Molecular FormulaC17H26N4O2
Molecular Weight318.42 g/mol
Exact Mass318.21
IUPAC Name2-[[(2S)-2-(diethylamino)-4-methylpentyl]amino]-5-nitrobenzonitrile
SMILESCCN(CC)[C@H](CNc1ccc([N+](=O)[O-])cc1C#N)CC(C)C
InChIInChI=1S/C17H26N4O2/c1-5-20(6-2)16(9-13(3)4)12-19-17-8-7-15(21(22)23)10-14(17)11-18/h7-8,10,13,16,19H,5-6,9,12H2,1-4H3/t16-/m0/s1
InChIKeyHCUDXBSGVWLHDP-INIZCTEOSA-N
XLogP3.63
TPSA82.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 53.63
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-[[2-(diethylamino)-3-phenylpropyl]amino]-5-nitrobenzonitrile
CID 46429073
2-[[(2R)-2-(dimethylamino)-3-ethylpentyl]amino]-5-nitrobenzonitrile
CID 25490406
2-[(2-amino-3-hydroxybutyl)amino]-5-nitrobenzonitrile
CID 64539801
(2R)-2-N,2-N-diethyl-4-methyl-1-N-(4-methylsulfonyl-2-nitrophenyl)pentane-1,2-diamine
CID 37096905
2-N,2-N-diethyl-4-methyl-1-N-(4-methylsulfonyl-2-nitrophenyl)pentane-1,2-diamine
CID 46530941
2-[[(2R)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]amino]-5-nitrobenzonitrile
CID 7922904
2-[(1-hydroxy-4-methylpentan-2-yl)amino]-5-nitrobenzonitrile
CID 60565262
2-(2-cyano-4-nitroanilino)-N,N-diethylacetamide
CID 47419478
2-[2-(ethylamino)ethylamino]-5-nitrobenzonitrile
CID 62663550
2-[2-[2,2-difluoroethyl(ethyl)amino]ethylamino]-5-nitrobenzonitrile
CID 86807771
5-nitro-2-[[(2R)-pentan-2-yl]amino]benzonitrile
CID 29040916
2-(3,3-dimethylbutylamino)-5-nitrobenzonitrile
CID 47184868

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-(diethylamino)-4-methylpentyl]amino]-5-nitrobenzonitrile?
The IUPAC name of 2-[[(2S)-2-(diethylamino)-4-methylpentyl]amino]-5-nitrobenzonitrile (CID 31658265) is 2-[[(2S)-2-(diethylamino)-4-methylpentyl]amino]-5-nitrobenzonitrile.
What is the SMILES notation for 2-[[(2S)-2-(diethylamino)-4-methylpentyl]amino]-5-nitrobenzonitrile?
The canonical SMILES for 2-[[(2S)-2-(diethylamino)-4-methylpentyl]amino]-5-nitrobenzonitrile is CCN(CC)[C@H](CNc1ccc([N+](=O)[O-])cc1C#N)CC(C)C.
What is the InChIKey of 2-[[(2S)-2-(diethylamino)-4-methylpentyl]amino]-5-nitrobenzonitrile?
The InChIKey is HCUDXBSGVWLHDP-INIZCTEOSA-N. The full InChI is InChI=1S/C17H26N4O2/c1-5-20(6-2)16(9-13(3)4)12-19-17-8-7-15(21(22)23)10-14(17)11-18/h7-8,10,13,16,19H,5-6,9,12H2,1-4H3/t16-/m0/s1.
What are the key properties of 2-[[(2S)-2-(diethylamino)-4-methylpentyl]amino]-5-nitrobenzonitrile?
2-[[(2S)-2-(diethylamino)-4-methylpentyl]amino]-5-nitrobenzonitrile has a molecular weight of 318.42 g/mol, XLogP of 3.63, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-(diethylamino)-4-methylpentyl]amino]-5-nitrobenzonitrile is sourced from PubChem (CID 31658265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).