(3E)-1,4-dichloro-2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]buta-1,3-diene-1,4-diamine

C11H14Cl2N2 — CID 143002594

IUPAC(3E)-1,4-dichloro-2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]buta-1,3-diene-1,4-diamine
SMILESC=C/C=C\C(=C/C)C(/C=C(\N)Cl)=C(N)Cl
InChIInChI=1S/C11H14Cl2N2/c1-3-5-6-8(4-2)9(11(13)15)7-10(12)14/h3-7H,1,14-15H2,2H3/b6-5-,8-4+,10-7-,11-9?
InChIKeyRBQCBUQGMFFZIU-QJMRUKDQSA-N
MW245.15 g/mol
LogP3.12
Rot. Bonds4

About (3E)-1,4-dichloro-2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]buta-1,3-diene-1,4-diamine

(3E)-1,4-dichloro-2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]buta-1,3-diene-1,4-diamine (PubChem CID 143002594) has the molecular formula C11H14Cl2N2 and a molecular weight of 245.15 g/mol. Its IUPAC name is (3E)-1,4-dichloro-2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]buta-1,3-diene-1,4-diamine.

Molecular Properties

Compound Name(3E)-1,4-dichloro-2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]buta-1,3-diene-1,4-diamine
PubChem CID143002594
Molecular FormulaC11H14Cl2N2
Molecular Weight245.15 g/mol
Exact Mass244.05
IUPAC Name(3E)-1,4-dichloro-2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]buta-1,3-diene-1,4-diamine
SMILESC=C/C=C\C(=C/C)C(/C=C(\N)Cl)=C(N)Cl
InChIInChI=1S/C11H14Cl2N2/c1-3-5-6-8(4-2)9(11(13)15)7-10(12)14/h3-7H,1,14-15H2,2H3/b6-5-,8-4+,10-7-,11-9?
InChIKeyRBQCBUQGMFFZIU-QJMRUKDQSA-N
XLogP3.12
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.15
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(E)-[(6E)-6-[amino(chloro)methylidene]-4-fluorocyclohexa-2,4-dien-1-ylidene]-chloromethanamine
CID 145540548
(3Z)-5-methylidenehepta-1,3-diene-1,1-diamine
CID 89293968
(3E)-5-chloro-3-[(Z)-prop-1-enyl]hexa-1,3,5-trien-2-amine
CID 129289769
(1E,3E)-1-chloro-3-ethylhexa-1,3-dien-1-amine
CID 132023846
(1E,3Z)-1-chloro-2-propan-2-ylhepta-1,3-dien-1-amine
CID 135127172
(1Z,3E)-1,4-dichloro-2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]buta-1,3-diene-1,4-diamine;ethane
CID 143002593
(E)-[(6Z)-6-butylidenecyclohexa-2,4-dien-1-ylidene]-chloromethanamine
CID 143058851
(E)-[(6E)-6-[amino(chloro)methylidene]cyclohexa-2,4-dien-1-ylidene]-chloromethanamine
CID 145540581
(1E,3E)-1,3-dichloro-2-ethylhexa-1,3,5-trien-1-amine
CID 154951480
(1E,3Z)-1-chloro-2-ethylpenta-1,3-diene-1,4-diamine
CID 155693636
(1E,3Z)-1-chloro-2-methylhexa-1,3,5-trien-1-amine
CID 164128513
(1E,3Z)-1-chloro-3-ethylidene-5-methylhexa-1,5-dien-1-amine
CID 166886247

Frequently Asked Questions

What is the IUPAC name of (3E)-1,4-dichloro-2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]buta-1,3-diene-1,4-diamine?
The IUPAC name of (3E)-1,4-dichloro-2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]buta-1,3-diene-1,4-diamine (CID 143002594) is (3E)-1,4-dichloro-2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]buta-1,3-diene-1,4-diamine.
What is the SMILES notation for (3E)-1,4-dichloro-2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]buta-1,3-diene-1,4-diamine?
The canonical SMILES for (3E)-1,4-dichloro-2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]buta-1,3-diene-1,4-diamine is C=C/C=C\C(=C/C)C(/C=C(\N)Cl)=C(N)Cl.
What is the InChIKey of (3E)-1,4-dichloro-2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]buta-1,3-diene-1,4-diamine?
The InChIKey is RBQCBUQGMFFZIU-QJMRUKDQSA-N. The full InChI is InChI=1S/C11H14Cl2N2/c1-3-5-6-8(4-2)9(11(13)15)7-10(12)14/h3-7H,1,14-15H2,2H3/b6-5-,8-4+,10-7-,11-9?.
What are the key properties of (3E)-1,4-dichloro-2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]buta-1,3-diene-1,4-diamine?
(3E)-1,4-dichloro-2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]buta-1,3-diene-1,4-diamine has a molecular weight of 245.15 g/mol, XLogP of 3.12, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-1,4-dichloro-2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]buta-1,3-diene-1,4-diamine is sourced from PubChem (CID 143002594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).