6-(2-aminoethoxyamino)-6-(4-chlorophenyl)hex-5-enenitrile

C14H18ClN3O — CID 57061653

IUPAC6-(2-aminoethoxyamino)-6-(4-chlorophenyl)hex-5-enenitrile
SMILESN#CCCCC=C(NOCCN)c1ccc(Cl)cc1
InChIInChI=1S/C14H18ClN3O/c15-13-7-5-12(6-8-13)14(18-19-11-10-17)4-2-1-3-9-16/h4-8,18H,1-3,10-11,17H2
InChIKeyCXEGQYNRJJZZLS-UHFFFAOYSA-N
MW279.77 g/mol
LogP2.85
Rot. Bonds8

About 6-(2-aminoethoxyamino)-6-(4-chlorophenyl)hex-5-enenitrile

6-(2-aminoethoxyamino)-6-(4-chlorophenyl)hex-5-enenitrile (PubChem CID 57061653) has the molecular formula C14H18ClN3O and a molecular weight of 279.77 g/mol. Its IUPAC name is 6-(2-aminoethoxyamino)-6-(4-chlorophenyl)hex-5-enenitrile.

Molecular Properties

Compound Name6-(2-aminoethoxyamino)-6-(4-chlorophenyl)hex-5-enenitrile
PubChem CID57061653
Molecular FormulaC14H18ClN3O
Molecular Weight279.77 g/mol
Exact Mass279.11
IUPAC Name6-(2-aminoethoxyamino)-6-(4-chlorophenyl)hex-5-enenitrile
SMILESN#CCCCC=C(NOCCN)c1ccc(Cl)cc1
InChIInChI=1S/C14H18ClN3O/c15-13-7-5-12(6-8-13)14(18-19-11-10-17)4-2-1-3-9-16/h4-8,18H,1-3,10-11,17H2
InChIKeyCXEGQYNRJJZZLS-UHFFFAOYSA-N
XLogP2.85
TPSA71.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.77
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(2-aminoethoxyamino)-6-(4-chlorophenyl)hex-5-enenitrile?
The IUPAC name of 6-(2-aminoethoxyamino)-6-(4-chlorophenyl)hex-5-enenitrile (CID 57061653) is 6-(2-aminoethoxyamino)-6-(4-chlorophenyl)hex-5-enenitrile.
What is the SMILES notation for 6-(2-aminoethoxyamino)-6-(4-chlorophenyl)hex-5-enenitrile?
The canonical SMILES for 6-(2-aminoethoxyamino)-6-(4-chlorophenyl)hex-5-enenitrile is N#CCCCC=C(NOCCN)c1ccc(Cl)cc1.
What is the InChIKey of 6-(2-aminoethoxyamino)-6-(4-chlorophenyl)hex-5-enenitrile?
The InChIKey is CXEGQYNRJJZZLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3O/c15-13-7-5-12(6-8-13)14(18-19-11-10-17)4-2-1-3-9-16/h4-8,18H,1-3,10-11,17H2.
What are the key properties of 6-(2-aminoethoxyamino)-6-(4-chlorophenyl)hex-5-enenitrile?
6-(2-aminoethoxyamino)-6-(4-chlorophenyl)hex-5-enenitrile has a molecular weight of 279.77 g/mol, XLogP of 2.85, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-aminoethoxyamino)-6-(4-chlorophenyl)hex-5-enenitrile is sourced from PubChem (CID 57061653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).