4-(2-butoxyethylamino)-3-nitrobenzonitrile

C13H17N3O3 — CID 61175482

IUPAC4-(2-butoxyethylamino)-3-nitrobenzonitrile
SMILESCCCCOCCNc1ccc(C#N)cc1[N+](=O)[O-]
InChIInChI=1S/C13H17N3O3/c1-2-3-7-19-8-6-15-12-5-4-11(10-14)9-13(12)16(17)18/h4-5,9,15H,2-3,6-8H2,1H3
InChIKeyGJBVKDDDOHMQQO-UHFFFAOYSA-N
MW263.30 g/mol
LogP2.70
Rot. Bonds8

About 4-(2-butoxyethylamino)-3-nitrobenzonitrile

4-(2-butoxyethylamino)-3-nitrobenzonitrile (PubChem CID 61175482) has the molecular formula C13H17N3O3 and a molecular weight of 263.30 g/mol. Its IUPAC name is 4-(2-butoxyethylamino)-3-nitrobenzonitrile.

Molecular Properties

Compound Name4-(2-butoxyethylamino)-3-nitrobenzonitrile
PubChem CID61175482
Molecular FormulaC13H17N3O3
Molecular Weight263.30 g/mol
Exact Mass263.13
IUPAC Name4-(2-butoxyethylamino)-3-nitrobenzonitrile
SMILESCCCCOCCNc1ccc(C#N)cc1[N+](=O)[O-]
InChIInChI=1S/C13H17N3O3/c1-2-3-7-19-8-6-15-12-5-4-11(10-14)9-13(12)16(17)18/h4-5,9,15H,2-3,6-8H2,1H3
InChIKeyGJBVKDDDOHMQQO-UHFFFAOYSA-N
XLogP2.70
TPSA88.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[2-(2-hydroxyethoxy)ethylamino]-3-nitrobenzonitrile
CID 19828933
4-(3-methoxypropylamino)-3-nitrobenzonitrile
CID 39771872
N-(3-butoxypropyl)-4-methoxy-2-nitroaniline
CID 115569626
4-[2-[ethyl(propyl)amino]ethylamino]-3-nitrobenzonitrile
CID 103721000
4-(2-hydroxyethylamino)-3-nitrobenzonitrile
CID 15001944
4-[2-(diethylamino)ethylamino]-3-nitrobenzonitrile
CID 39771853
4-(3-methylsulfinylpropylamino)-3-nitrobenzonitrile
CID 115620462
4-nitro-3-(propylamino)benzonitrile
CID 115763494
3-nitro-4-(pent-3-ynylamino)benzonitrile
CID 115978097
4-[2-(2,4-dimethylphenoxy)ethylamino]-3-nitrobenzonitrile
CID 34043609
4-[(4-ethylcyclohexyl)methylamino]-3-nitrobenzonitrile
CID 63540842
3-nitro-4-(octan-4-ylamino)benzonitrile
CID 106026522

Frequently Asked Questions

What is the IUPAC name of 4-(2-butoxyethylamino)-3-nitrobenzonitrile?
The IUPAC name of 4-(2-butoxyethylamino)-3-nitrobenzonitrile (CID 61175482) is 4-(2-butoxyethylamino)-3-nitrobenzonitrile.
What is the SMILES notation for 4-(2-butoxyethylamino)-3-nitrobenzonitrile?
The canonical SMILES for 4-(2-butoxyethylamino)-3-nitrobenzonitrile is CCCCOCCNc1ccc(C#N)cc1[N+](=O)[O-].
What is the InChIKey of 4-(2-butoxyethylamino)-3-nitrobenzonitrile?
The InChIKey is GJBVKDDDOHMQQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3/c1-2-3-7-19-8-6-15-12-5-4-11(10-14)9-13(12)16(17)18/h4-5,9,15H,2-3,6-8H2,1H3.
What are the key properties of 4-(2-butoxyethylamino)-3-nitrobenzonitrile?
4-(2-butoxyethylamino)-3-nitrobenzonitrile has a molecular weight of 263.30 g/mol, XLogP of 2.70, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-butoxyethylamino)-3-nitrobenzonitrile is sourced from PubChem (CID 61175482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).