2-[(2E,4E)-3,4-dichlorohexa-2,4-dienyl]-N'-(2-morpholin-4-ylethyl)butane-1,4-diamine

C16H29Cl2N3O — CID 142172202

IUPAC2-[(2E,4E)-3,4-dichlorohexa-2,4-dienyl]-N'-(2-morpholin-4-ylethyl)butane-1,4-diamine
SMILESC/C=C(Cl)\C(Cl)=C/CC(CN)CCNCCN1CCOCC1
InChIInChI=1S/C16H29Cl2N3O/c1-2-15(17)16(18)4-3-14(13-19)5-6-20-7-8-21-9-11-22-12-10-21/h2,4,14,20H,3,5-13,19H2,1H3/b15-2+,16-4+
InChIKeyDWLMHULOAOIINI-CGGHQIHQSA-N
MW350.33 g/mol
LogP2.53
Rot. Bonds10

About 2-[(2E,4E)-3,4-dichlorohexa-2,4-dienyl]-N'-(2-morpholin-4-ylethyl)butane-1,4-diamine

2-[(2E,4E)-3,4-dichlorohexa-2,4-dienyl]-N'-(2-morpholin-4-ylethyl)butane-1,4-diamine (PubChem CID 142172202) has the molecular formula C16H29Cl2N3O and a molecular weight of 350.33 g/mol. Its IUPAC name is 2-[(2E,4E)-3,4-dichlorohexa-2,4-dienyl]-N'-(2-morpholin-4-ylethyl)butane-1,4-diamine.

Molecular Properties

Compound Name2-[(2E,4E)-3,4-dichlorohexa-2,4-dienyl]-N'-(2-morpholin-4-ylethyl)butane-1,4-diamine
PubChem CID142172202
Molecular FormulaC16H29Cl2N3O
Molecular Weight350.33 g/mol
Exact Mass349.17
IUPAC Name2-[(2E,4E)-3,4-dichlorohexa-2,4-dienyl]-N'-(2-morpholin-4-ylethyl)butane-1,4-diamine
SMILESC/C=C(Cl)\C(Cl)=C/CC(CN)CCNCCN1CCOCC1
InChIInChI=1S/C16H29Cl2N3O/c1-2-15(17)16(18)4-3-14(13-19)5-6-20-7-8-21-9-11-22-12-10-21/h2,4,14,20H,3,5-13,19H2,1H3/b15-2+,16-4+
InChIKeyDWLMHULOAOIINI-CGGHQIHQSA-N
XLogP2.53
TPSA50.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.33
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2E,4E)-3,4-dichlorohexa-2,4-dienyl]-N'-(2-morpholin-4-ylethyl)butane-1,4-diamine?
The IUPAC name of 2-[(2E,4E)-3,4-dichlorohexa-2,4-dienyl]-N'-(2-morpholin-4-ylethyl)butane-1,4-diamine (CID 142172202) is 2-[(2E,4E)-3,4-dichlorohexa-2,4-dienyl]-N'-(2-morpholin-4-ylethyl)butane-1,4-diamine.
What is the SMILES notation for 2-[(2E,4E)-3,4-dichlorohexa-2,4-dienyl]-N'-(2-morpholin-4-ylethyl)butane-1,4-diamine?
The canonical SMILES for 2-[(2E,4E)-3,4-dichlorohexa-2,4-dienyl]-N'-(2-morpholin-4-ylethyl)butane-1,4-diamine is C/C=C(Cl)\C(Cl)=C/CC(CN)CCNCCN1CCOCC1.
What is the InChIKey of 2-[(2E,4E)-3,4-dichlorohexa-2,4-dienyl]-N'-(2-morpholin-4-ylethyl)butane-1,4-diamine?
The InChIKey is DWLMHULOAOIINI-CGGHQIHQSA-N. The full InChI is InChI=1S/C16H29Cl2N3O/c1-2-15(17)16(18)4-3-14(13-19)5-6-20-7-8-21-9-11-22-12-10-21/h2,4,14,20H,3,5-13,19H2,1H3/b15-2+,16-4+.
What are the key properties of 2-[(2E,4E)-3,4-dichlorohexa-2,4-dienyl]-N'-(2-morpholin-4-ylethyl)butane-1,4-diamine?
2-[(2E,4E)-3,4-dichlorohexa-2,4-dienyl]-N'-(2-morpholin-4-ylethyl)butane-1,4-diamine has a molecular weight of 350.33 g/mol, XLogP of 2.53, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E,4E)-3,4-dichlorohexa-2,4-dienyl]-N'-(2-morpholin-4-ylethyl)butane-1,4-diamine is sourced from PubChem (CID 142172202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).