5-[(2-amino-1-cyclopentylethyl)amino]-2-nitrobenzonitrile

C14H18N4O2 — CID 106738094

IUPAC5-[(2-amino-1-cyclopentylethyl)amino]-2-nitrobenzonitrile
SMILESN#Cc1cc(NC(CN)C2CCCC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H18N4O2/c15-8-11-7-12(5-6-14(11)18(19)20)17-13(9-16)10-3-1-2-4-10/h5-7,10,13,17H,1-4,9,16H2
InChIKeyNFURFSWGOPFZCA-UHFFFAOYSA-N
MW274.32 g/mol
LogP2.40
Rot. Bonds5

About 5-[(2-amino-1-cyclopentylethyl)amino]-2-nitrobenzonitrile

5-[(2-amino-1-cyclopentylethyl)amino]-2-nitrobenzonitrile (PubChem CID 106738094) has the molecular formula C14H18N4O2 and a molecular weight of 274.32 g/mol. Its IUPAC name is 5-[(2-amino-1-cyclopentylethyl)amino]-2-nitrobenzonitrile.

Molecular Properties

Compound Name5-[(2-amino-1-cyclopentylethyl)amino]-2-nitrobenzonitrile
PubChem CID106738094
Molecular FormulaC14H18N4O2
Molecular Weight274.32 g/mol
Exact Mass274.14
IUPAC Name5-[(2-amino-1-cyclopentylethyl)amino]-2-nitrobenzonitrile
SMILESN#Cc1cc(NC(CN)C2CCCC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H18N4O2/c15-8-11-7-12(5-6-14(11)18(19)20)17-13(9-16)10-3-1-2-4-10/h5-7,10,13,17H,1-4,9,16H2
InChIKeyNFURFSWGOPFZCA-UHFFFAOYSA-N
XLogP2.40
TPSA104.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 52.40
H-Bond Donors ≤ 52
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

1-N-(2-amino-1-cyclohexylethyl)-4-nitrobenzene-1,3-diamine
CID 106749961
1-cyclopentyl-N-(4-methyl-3-nitrophenyl)ethane-1,2-diamine
CID 106738167
2-[(2-amino-1-cyclopentylethyl)amino]-5-nitrobenzonitrile
CID 106738095
1-cyclopentyl-N-(2-nitrophenyl)ethane-1,2-diamine
CID 106738241
1-cyclopentyl-N-(2,3-difluoro-6-nitrophenyl)ethane-1,2-diamine
CID 106738349
5-(1-hydroxypropylamino)-2-nitrobenzonitrile
CID 139747927
N-(5-chloro-2-nitrophenyl)-1-cyclopropylethane-1,2-diamine
CID 113316435
5-[(2-methylcyclopentyl)methylamino]-2-nitrobenzonitrile
CID 107418668
5-[(4-methylcyclohexyl)amino]-2-nitrobenzonitrile
CID 104843749
1-cyclopentyl-N-(2-methyl-3-nitrophenyl)ethane-1,2-diamine
CID 106738229
5-[[2-cyclopropyl-2-(dimethylamino)ethyl]amino]-2-nitrobenzonitrile
CID 75523663
5-(6-methylheptan-2-ylamino)-2-nitrobenzonitrile
CID 115500230

Frequently Asked Questions

What is the IUPAC name of 5-[(2-amino-1-cyclopentylethyl)amino]-2-nitrobenzonitrile?
The IUPAC name of 5-[(2-amino-1-cyclopentylethyl)amino]-2-nitrobenzonitrile (CID 106738094) is 5-[(2-amino-1-cyclopentylethyl)amino]-2-nitrobenzonitrile.
What is the SMILES notation for 5-[(2-amino-1-cyclopentylethyl)amino]-2-nitrobenzonitrile?
The canonical SMILES for 5-[(2-amino-1-cyclopentylethyl)amino]-2-nitrobenzonitrile is N#Cc1cc(NC(CN)C2CCCC2)ccc1[N+](=O)[O-].
What is the InChIKey of 5-[(2-amino-1-cyclopentylethyl)amino]-2-nitrobenzonitrile?
The InChIKey is NFURFSWGOPFZCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O2/c15-8-11-7-12(5-6-14(11)18(19)20)17-13(9-16)10-3-1-2-4-10/h5-7,10,13,17H,1-4,9,16H2.
What are the key properties of 5-[(2-amino-1-cyclopentylethyl)amino]-2-nitrobenzonitrile?
5-[(2-amino-1-cyclopentylethyl)amino]-2-nitrobenzonitrile has a molecular weight of 274.32 g/mol, XLogP of 2.40, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-amino-1-cyclopentylethyl)amino]-2-nitrobenzonitrile is sourced from PubChem (CID 106738094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).