N-[(E)-2-(2-chlorophenyl)ethylideneamino]hexa-2,5-diyn-1-amine

C14H13ClN2 — CID 44562230

IUPACN-[(E)-2-(2-chlorophenyl)ethylideneamino]hexa-2,5-diyn-1-amine
SMILESC#CCC#CCN/N=C/Cc1ccccc1Cl
InChIInChI=1S/C14H13ClN2/c1-2-3-4-7-11-16-17-12-10-13-8-5-6-9-14(13)15/h1,5-6,8-9,12,16H,3,10-11H2/b17-12+
InChIKeyPBGIQTPVPPLUSL-SFQUDFHCSA-N
MW244.72 g/mol
LogP2.48
Rot. Bonds4

About N-[(E)-2-(2-chlorophenyl)ethylideneamino]hexa-2,5-diyn-1-amine

N-[(E)-2-(2-chlorophenyl)ethylideneamino]hexa-2,5-diyn-1-amine (PubChem CID 44562230) has the molecular formula C14H13ClN2 and a molecular weight of 244.72 g/mol. Its IUPAC name is N-[(E)-2-(2-chlorophenyl)ethylideneamino]hexa-2,5-diyn-1-amine.

Molecular Properties

Compound NameN-[(E)-2-(2-chlorophenyl)ethylideneamino]hexa-2,5-diyn-1-amine
PubChem CID44562230
Molecular FormulaC14H13ClN2
Molecular Weight244.72 g/mol
Exact Mass244.08
IUPAC NameN-[(E)-2-(2-chlorophenyl)ethylideneamino]hexa-2,5-diyn-1-amine
SMILESC#CCC#CCN/N=C/Cc1ccccc1Cl
InChIInChI=1S/C14H13ClN2/c1-2-3-4-7-11-16-17-12-10-13-8-5-6-9-14(13)15/h1,5-6,8-9,12,16H,3,10-11H2/b17-12+
InChIKeyPBGIQTPVPPLUSL-SFQUDFHCSA-N
XLogP2.48
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.72
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-2-(2-chlorophenyl)ethylideneamino]hexa-2,5-diyn-1-amine?
The IUPAC name of N-[(E)-2-(2-chlorophenyl)ethylideneamino]hexa-2,5-diyn-1-amine (CID 44562230) is N-[(E)-2-(2-chlorophenyl)ethylideneamino]hexa-2,5-diyn-1-amine.
What is the SMILES notation for N-[(E)-2-(2-chlorophenyl)ethylideneamino]hexa-2,5-diyn-1-amine?
The canonical SMILES for N-[(E)-2-(2-chlorophenyl)ethylideneamino]hexa-2,5-diyn-1-amine is C#CCC#CCN/N=C/Cc1ccccc1Cl.
What is the InChIKey of N-[(E)-2-(2-chlorophenyl)ethylideneamino]hexa-2,5-diyn-1-amine?
The InChIKey is PBGIQTPVPPLUSL-SFQUDFHCSA-N. The full InChI is InChI=1S/C14H13ClN2/c1-2-3-4-7-11-16-17-12-10-13-8-5-6-9-14(13)15/h1,5-6,8-9,12,16H,3,10-11H2/b17-12+.
What are the key properties of N-[(E)-2-(2-chlorophenyl)ethylideneamino]hexa-2,5-diyn-1-amine?
N-[(E)-2-(2-chlorophenyl)ethylideneamino]hexa-2,5-diyn-1-amine has a molecular weight of 244.72 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-2-(2-chlorophenyl)ethylideneamino]hexa-2,5-diyn-1-amine is sourced from PubChem (CID 44562230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).