(E)-3-(3,4-dichlorophenoxy)-N-methylhex-4-en-1-amine

C13H17Cl2NO — CID 11608777

IUPAC(E)-3-(3,4-dichlorophenoxy)-N-methylhex-4-en-1-amine
SMILESC/C=C/C(CCNC)Oc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H17Cl2NO/c1-3-4-10(7-8-16-2)17-11-5-6-12(14)13(15)9-11/h3-6,9-10,16H,7-8H2,1-2H3/b4-3+
InChIKeyOHYQJNOWVMVSPC-ONEGZZNKSA-N
MW274.19 g/mol
LogP3.93
Rot. Bonds6

About (E)-3-(3,4-dichlorophenoxy)-N-methylhex-4-en-1-amine

(E)-3-(3,4-dichlorophenoxy)-N-methylhex-4-en-1-amine (PubChem CID 11608777) has the molecular formula C13H17Cl2NO and a molecular weight of 274.19 g/mol. Its IUPAC name is (E)-3-(3,4-dichlorophenoxy)-N-methylhex-4-en-1-amine.

Molecular Properties

Compound Name(E)-3-(3,4-dichlorophenoxy)-N-methylhex-4-en-1-amine
PubChem CID11608777
Molecular FormulaC13H17Cl2NO
Molecular Weight274.19 g/mol
Exact Mass273.07
IUPAC Name(E)-3-(3,4-dichlorophenoxy)-N-methylhex-4-en-1-amine
SMILESC/C=C/C(CCNC)Oc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H17Cl2NO/c1-3-4-10(7-8-16-2)17-11-5-6-12(14)13(15)9-11/h3-6,9-10,16H,7-8H2,1-2H3/b4-3+
InChIKeyOHYQJNOWVMVSPC-ONEGZZNKSA-N
XLogP3.93
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.19
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,4-dichlorophenoxy)-N-methylhex-4-en-1-amine?
The IUPAC name of (E)-3-(3,4-dichlorophenoxy)-N-methylhex-4-en-1-amine (CID 11608777) is (E)-3-(3,4-dichlorophenoxy)-N-methylhex-4-en-1-amine.
What is the SMILES notation for (E)-3-(3,4-dichlorophenoxy)-N-methylhex-4-en-1-amine?
The canonical SMILES for (E)-3-(3,4-dichlorophenoxy)-N-methylhex-4-en-1-amine is C/C=C/C(CCNC)Oc1ccc(Cl)c(Cl)c1.
What is the InChIKey of (E)-3-(3,4-dichlorophenoxy)-N-methylhex-4-en-1-amine?
The InChIKey is OHYQJNOWVMVSPC-ONEGZZNKSA-N. The full InChI is InChI=1S/C13H17Cl2NO/c1-3-4-10(7-8-16-2)17-11-5-6-12(14)13(15)9-11/h3-6,9-10,16H,7-8H2,1-2H3/b4-3+.
What are the key properties of (E)-3-(3,4-dichlorophenoxy)-N-methylhex-4-en-1-amine?
(E)-3-(3,4-dichlorophenoxy)-N-methylhex-4-en-1-amine has a molecular weight of 274.19 g/mol, XLogP of 3.93, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-dichlorophenoxy)-N-methylhex-4-en-1-amine is sourced from PubChem (CID 11608777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).