3-[cyclopropyl-[[2-(ethylamino)-5-nitrophenyl]methyl]amino]propanenitrile

C15H20N4O2 — CID 62209599

IUPAC3-[cyclopropyl-[[2-(ethylamino)-5-nitrophenyl]methyl]amino]propanenitrile
SMILESCCNc1ccc([N+](=O)[O-])cc1CN(CCC#N)C1CC1
InChIInChI=1S/C15H20N4O2/c1-2-17-15-7-6-14(19(20)21)10-12(15)11-18(9-3-8-16)13-4-5-13/h6-7,10,13,17H,2-5,9,11H2,1H3
InChIKeyZNBJGEAUBPCWJG-UHFFFAOYSA-N
MW288.35 g/mol
LogP2.90
Rot. Bonds8

About 3-[cyclopropyl-[[2-(ethylamino)-5-nitrophenyl]methyl]amino]propanenitrile

3-[cyclopropyl-[[2-(ethylamino)-5-nitrophenyl]methyl]amino]propanenitrile (PubChem CID 62209599) has the molecular formula C15H20N4O2 and a molecular weight of 288.35 g/mol. Its IUPAC name is 3-[cyclopropyl-[[2-(ethylamino)-5-nitrophenyl]methyl]amino]propanenitrile.

Molecular Properties

Compound Name3-[cyclopropyl-[[2-(ethylamino)-5-nitrophenyl]methyl]amino]propanenitrile
PubChem CID62209599
Molecular FormulaC15H20N4O2
Molecular Weight288.35 g/mol
Exact Mass288.16
IUPAC Name3-[cyclopropyl-[[2-(ethylamino)-5-nitrophenyl]methyl]amino]propanenitrile
SMILESCCNc1ccc([N+](=O)[O-])cc1CN(CCC#N)C1CC1
InChIInChI=1S/C15H20N4O2/c1-2-17-15-7-6-14(19(20)21)10-12(15)11-18(9-3-8-16)13-4-5-13/h6-7,10,13,17H,2-5,9,11H2,1H3
InChIKeyZNBJGEAUBPCWJG-UHFFFAOYSA-N
XLogP2.90
TPSA82.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 52.90
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-[(dipropylamino)methyl]-N-ethyl-4-nitroaniline
CID 62183553
2-[[cyclopropyl(methyl)amino]methyl]-4-nitro-N-propylaniline
CID 62183419
2-[[cyclopropyl(methyl)amino]methyl]-N-methyl-4-nitroaniline
CID 62183239
N-ethyl-2-[(4-methylpiperidin-1-yl)methyl]-4-nitroaniline
CID 62178916
N-cyclopropyl-2-(ethylamino)-N-(2-hydroxyethyl)-5-nitrobenzamide
CID 62178015
N-(cyclopropylmethyl)-N-[(2-hydrazinyl-5-nitrophenyl)methyl]cyclopropanamine
CID 64520066
2-amino-N-(2-cyanoethyl)-N-cyclopropyl-5-nitrobenzamide
CID 62162101
2-[[2-ethoxyethyl(ethyl)amino]methyl]-N-ethyl-4-nitroaniline
CID 63691754
2-(ethylamino)-N,N-dimethyl-5-nitrobenzenesulfonamide
CID 62148765
N-[(2-hydrazinyl-5-nitrophenyl)methyl]-N,4-dimethylcyclohexan-1-amine
CID 62244217
N-(2-cyanoethyl)-2-hydrazinyl-N-methyl-5-nitrobenzenesulfonamide
CID 43325252
N-[(2-chloro-5-nitrophenyl)methyl]-N-ethylcyclopentanamine
CID 43541101

Frequently Asked Questions

What is the IUPAC name of 3-[cyclopropyl-[[2-(ethylamino)-5-nitrophenyl]methyl]amino]propanenitrile?
The IUPAC name of 3-[cyclopropyl-[[2-(ethylamino)-5-nitrophenyl]methyl]amino]propanenitrile (CID 62209599) is 3-[cyclopropyl-[[2-(ethylamino)-5-nitrophenyl]methyl]amino]propanenitrile.
What is the SMILES notation for 3-[cyclopropyl-[[2-(ethylamino)-5-nitrophenyl]methyl]amino]propanenitrile?
The canonical SMILES for 3-[cyclopropyl-[[2-(ethylamino)-5-nitrophenyl]methyl]amino]propanenitrile is CCNc1ccc([N+](=O)[O-])cc1CN(CCC#N)C1CC1.
What is the InChIKey of 3-[cyclopropyl-[[2-(ethylamino)-5-nitrophenyl]methyl]amino]propanenitrile?
The InChIKey is ZNBJGEAUBPCWJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O2/c1-2-17-15-7-6-14(19(20)21)10-12(15)11-18(9-3-8-16)13-4-5-13/h6-7,10,13,17H,2-5,9,11H2,1H3.
What are the key properties of 3-[cyclopropyl-[[2-(ethylamino)-5-nitrophenyl]methyl]amino]propanenitrile?
3-[cyclopropyl-[[2-(ethylamino)-5-nitrophenyl]methyl]amino]propanenitrile has a molecular weight of 288.35 g/mol, XLogP of 2.90, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclopropyl-[[2-(ethylamino)-5-nitrophenyl]methyl]amino]propanenitrile is sourced from PubChem (CID 62209599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).