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

C14H18N4O2 — CID 106738095

IUPAC2-[(2-amino-1-cyclopentylethyl)amino]-5-nitrobenzonitrile
SMILESN#Cc1cc([N+](=O)[O-])ccc1NC(CN)C1CCCC1
InChIInChI=1S/C14H18N4O2/c15-8-11-7-12(18(19)20)5-6-13(11)17-14(9-16)10-3-1-2-4-10/h5-7,10,14,17H,1-4,9,16H2
InChIKeyOVGFPFOVCXNTKZ-UHFFFAOYSA-N
MW274.32 g/mol
LogP2.40
Rot. Bonds5

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

2-[(2-amino-1-cyclopentylethyl)amino]-5-nitrobenzonitrile (PubChem CID 106738095) has the molecular formula C14H18N4O2 and a molecular weight of 274.32 g/mol. Its IUPAC name is 2-[(2-amino-1-cyclopentylethyl)amino]-5-nitrobenzonitrile.

Molecular Properties

Compound Name2-[(2-amino-1-cyclopentylethyl)amino]-5-nitrobenzonitrile
PubChem CID106738095
Molecular FormulaC14H18N4O2
Molecular Weight274.32 g/mol
Exact Mass274.14
IUPAC Name2-[(2-amino-1-cyclopentylethyl)amino]-5-nitrobenzonitrile
SMILESN#Cc1cc([N+](=O)[O-])ccc1NC(CN)C1CCCC1
InChIInChI=1S/C14H18N4O2/c15-8-11-7-12(18(19)20)5-6-13(11)17-14(9-16)10-3-1-2-4-10/h5-7,10,14,17H,1-4,9,16H2
InChIKeyOVGFPFOVCXNTKZ-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

5-[(2-amino-1-cyclopentylethyl)amino]-2-nitrobenzonitrile
CID 106738094
1-cyclopentyl-N-(2-nitrophenyl)ethane-1,2-diamine
CID 106738241
2-(4-cyclopropylbutan-2-ylamino)-5-nitrobenzonitrile
CID 133480483
1-cyclopentyl-N-(2-methyl-3-nitrophenyl)ethane-1,2-diamine
CID 106738229
1-cyclohexyl-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine
CID 115309542
2-(1-aminohexan-2-ylamino)-5-nitrobenzonitrile
CID 80704522
1-cyclopentyl-N-(3-methyl-5-nitro-2-pyridinyl)ethane-1,2-diamine
CID 106738165
1-cyclohexyl-N-(4-fluoro-5-methyl-2-nitrophenyl)ethane-1,2-diamine
CID 103594245
1-cyclohexyl-N-(5-nitropyrimidin-2-yl)ethane-1,2-diamine
CID 115309590
N-(2-amino-1-cyclopentylethyl)-4-nitrobenzenesulfonamide;hydrochloride
CID 86820092
2-[(3-aminocyclopentyl)amino]-5-nitrobenzonitrile
CID 79462010
N-(5-chloro-2-nitrophenyl)-1-cyclopropylethane-1,2-diamine
CID 113316435

Frequently Asked Questions

What is the IUPAC name of 2-[(2-amino-1-cyclopentylethyl)amino]-5-nitrobenzonitrile?
The IUPAC name of 2-[(2-amino-1-cyclopentylethyl)amino]-5-nitrobenzonitrile (CID 106738095) is 2-[(2-amino-1-cyclopentylethyl)amino]-5-nitrobenzonitrile.
What is the SMILES notation for 2-[(2-amino-1-cyclopentylethyl)amino]-5-nitrobenzonitrile?
The canonical SMILES for 2-[(2-amino-1-cyclopentylethyl)amino]-5-nitrobenzonitrile is N#Cc1cc([N+](=O)[O-])ccc1NC(CN)C1CCCC1.
What is the InChIKey of 2-[(2-amino-1-cyclopentylethyl)amino]-5-nitrobenzonitrile?
The InChIKey is OVGFPFOVCXNTKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O2/c15-8-11-7-12(18(19)20)5-6-13(11)17-14(9-16)10-3-1-2-4-10/h5-7,10,14,17H,1-4,9,16H2.
What are the key properties of 2-[(2-amino-1-cyclopentylethyl)amino]-5-nitrobenzonitrile?
2-[(2-amino-1-cyclopentylethyl)amino]-5-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 2-[(2-amino-1-cyclopentylethyl)amino]-5-nitrobenzonitrile is sourced from PubChem (CID 106738095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).