(1E,3E)-1,3-dichloro-2-ethylhexa-1,3,5-trien-1-amine

C8H11Cl2N — CID 154951480

IUPAC(1E,3E)-1,3-dichloro-2-ethylhexa-1,3,5-trien-1-amine
SMILESC=C/C=C(Cl)\C(CC)=C(/N)Cl
InChIInChI=1S/C8H11Cl2N/c1-3-5-7(9)6(4-2)8(10)11/h3,5H,1,4,11H2,2H3/b7-5+,8-6-
InChIKeyQXZMBHHRDSLZJT-YMBWGVAGSA-N
MW192.09 g/mol
LogP3.11
Rot. Bonds3

About (1E,3E)-1,3-dichloro-2-ethylhexa-1,3,5-trien-1-amine

(1E,3E)-1,3-dichloro-2-ethylhexa-1,3,5-trien-1-amine (PubChem CID 154951480) has the molecular formula C8H11Cl2N and a molecular weight of 192.09 g/mol. Its IUPAC name is (1E,3E)-1,3-dichloro-2-ethylhexa-1,3,5-trien-1-amine.

Molecular Properties

Compound Name(1E,3E)-1,3-dichloro-2-ethylhexa-1,3,5-trien-1-amine
PubChem CID154951480
Molecular FormulaC8H11Cl2N
Molecular Weight192.09 g/mol
Exact Mass191.03
IUPAC Name(1E,3E)-1,3-dichloro-2-ethylhexa-1,3,5-trien-1-amine
SMILESC=C/C=C(Cl)\C(CC)=C(/N)Cl
InChIInChI=1S/C8H11Cl2N/c1-3-5-7(9)6(4-2)8(10)11/h3,5H,1,4,11H2,2H3/b7-5+,8-6-
InChIKeyQXZMBHHRDSLZJT-YMBWGVAGSA-N
XLogP3.11
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.09
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1E,3E)-1,3-dichloro-2-ethylhexa-1,3,5-trien-1-amine?
The IUPAC name of (1E,3E)-1,3-dichloro-2-ethylhexa-1,3,5-trien-1-amine (CID 154951480) is (1E,3E)-1,3-dichloro-2-ethylhexa-1,3,5-trien-1-amine.
What is the SMILES notation for (1E,3E)-1,3-dichloro-2-ethylhexa-1,3,5-trien-1-amine?
The canonical SMILES for (1E,3E)-1,3-dichloro-2-ethylhexa-1,3,5-trien-1-amine is C=C/C=C(Cl)\C(CC)=C(/N)Cl.
What is the InChIKey of (1E,3E)-1,3-dichloro-2-ethylhexa-1,3,5-trien-1-amine?
The InChIKey is QXZMBHHRDSLZJT-YMBWGVAGSA-N. The full InChI is InChI=1S/C8H11Cl2N/c1-3-5-7(9)6(4-2)8(10)11/h3,5H,1,4,11H2,2H3/b7-5+,8-6-.
What are the key properties of (1E,3E)-1,3-dichloro-2-ethylhexa-1,3,5-trien-1-amine?
(1E,3E)-1,3-dichloro-2-ethylhexa-1,3,5-trien-1-amine has a molecular weight of 192.09 g/mol, XLogP of 3.11, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3E)-1,3-dichloro-2-ethylhexa-1,3,5-trien-1-amine is sourced from PubChem (CID 154951480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).