(2Z,3E)-3-(3,4-dichlorophenoxy)-2-ethylidene-N-methylhexa-3,5-dien-1-amine

C15H17Cl2NO — CID 142178458

IUPAC(2Z,3E)-3-(3,4-dichlorophenoxy)-2-ethylidene-N-methylhexa-3,5-dien-1-amine
SMILESC=C/C=C(Oc1ccc(Cl)c(Cl)c1)\C(=C/C)CNC
InChIInChI=1S/C15H17Cl2NO/c1-4-6-15(11(5-2)10-18-3)19-12-7-8-13(16)14(17)9-12/h4-9,18H,1,10H2,2-3H3/b11-5-,15-6+
InChIKeyTXHYFZYFFBFNFM-PGXQJWPDSA-N
MW298.21 g/mol
LogP4.61
Rot. Bonds6

About (2Z,3E)-3-(3,4-dichlorophenoxy)-2-ethylidene-N-methylhexa-3,5-dien-1-amine

(2Z,3E)-3-(3,4-dichlorophenoxy)-2-ethylidene-N-methylhexa-3,5-dien-1-amine (PubChem CID 142178458) has the molecular formula C15H17Cl2NO and a molecular weight of 298.21 g/mol. Its IUPAC name is (2Z,3E)-3-(3,4-dichlorophenoxy)-2-ethylidene-N-methylhexa-3,5-dien-1-amine.

Molecular Properties

Compound Name(2Z,3E)-3-(3,4-dichlorophenoxy)-2-ethylidene-N-methylhexa-3,5-dien-1-amine
PubChem CID142178458
Molecular FormulaC15H17Cl2NO
Molecular Weight298.21 g/mol
Exact Mass297.07
IUPAC Name(2Z,3E)-3-(3,4-dichlorophenoxy)-2-ethylidene-N-methylhexa-3,5-dien-1-amine
SMILESC=C/C=C(Oc1ccc(Cl)c(Cl)c1)\C(=C/C)CNC
InChIInChI=1S/C15H17Cl2NO/c1-4-6-15(11(5-2)10-18-3)19-12-7-8-13(16)14(17)9-12/h4-9,18H,1,10H2,2-3H3/b11-5-,15-6+
InChIKeyTXHYFZYFFBFNFM-PGXQJWPDSA-N
XLogP4.61
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.21
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z,3E)-3-(3,4-dichlorophenoxy)-2-ethylidene-N-methylhexa-3,5-dien-1-amine?
The IUPAC name of (2Z,3E)-3-(3,4-dichlorophenoxy)-2-ethylidene-N-methylhexa-3,5-dien-1-amine (CID 142178458) is (2Z,3E)-3-(3,4-dichlorophenoxy)-2-ethylidene-N-methylhexa-3,5-dien-1-amine.
What is the SMILES notation for (2Z,3E)-3-(3,4-dichlorophenoxy)-2-ethylidene-N-methylhexa-3,5-dien-1-amine?
The canonical SMILES for (2Z,3E)-3-(3,4-dichlorophenoxy)-2-ethylidene-N-methylhexa-3,5-dien-1-amine is C=C/C=C(Oc1ccc(Cl)c(Cl)c1)\C(=C/C)CNC.
What is the InChIKey of (2Z,3E)-3-(3,4-dichlorophenoxy)-2-ethylidene-N-methylhexa-3,5-dien-1-amine?
The InChIKey is TXHYFZYFFBFNFM-PGXQJWPDSA-N. The full InChI is InChI=1S/C15H17Cl2NO/c1-4-6-15(11(5-2)10-18-3)19-12-7-8-13(16)14(17)9-12/h4-9,18H,1,10H2,2-3H3/b11-5-,15-6+.
What are the key properties of (2Z,3E)-3-(3,4-dichlorophenoxy)-2-ethylidene-N-methylhexa-3,5-dien-1-amine?
(2Z,3E)-3-(3,4-dichlorophenoxy)-2-ethylidene-N-methylhexa-3,5-dien-1-amine has a molecular weight of 298.21 g/mol, XLogP of 4.61, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,3E)-3-(3,4-dichlorophenoxy)-2-ethylidene-N-methylhexa-3,5-dien-1-amine is sourced from PubChem (CID 142178458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).