4-[4-(4-chlorophenoxy)phenyl]-N,N-dimethylbut-2-en-1-amine

C18H20ClNO — CID 70586336

IUPAC4-[4-(4-chlorophenoxy)phenyl]-N,N-dimethylbut-2-en-1-amine
SMILESCN(C)CC=CCc1ccc(Oc2ccc(Cl)cc2)cc1
InChIInChI=1S/C18H20ClNO/c1-20(2)14-4-3-5-15-6-10-17(11-7-15)21-18-12-8-16(19)9-13-18/h3-4,6-13H,5,14H2,1-2H3
InChIKeyVRWCMGLXVLVRPJ-UHFFFAOYSA-N
MW301.82 g/mol
LogP4.79
Rot. Bonds6

About 4-[4-(4-chlorophenoxy)phenyl]-N,N-dimethylbut-2-en-1-amine

4-[4-(4-chlorophenoxy)phenyl]-N,N-dimethylbut-2-en-1-amine (PubChem CID 70586336) has the molecular formula C18H20ClNO and a molecular weight of 301.82 g/mol. Its IUPAC name is 4-[4-(4-chlorophenoxy)phenyl]-N,N-dimethylbut-2-en-1-amine.

Molecular Properties

Compound Name4-[4-(4-chlorophenoxy)phenyl]-N,N-dimethylbut-2-en-1-amine
PubChem CID70586336
Molecular FormulaC18H20ClNO
Molecular Weight301.82 g/mol
Exact Mass301.12
IUPAC Name4-[4-(4-chlorophenoxy)phenyl]-N,N-dimethylbut-2-en-1-amine
SMILESCN(C)CC=CCc1ccc(Oc2ccc(Cl)cc2)cc1
InChIInChI=1S/C18H20ClNO/c1-20(2)14-4-3-5-15-6-10-17(11-7-15)21-18-12-8-16(19)9-13-18/h3-4,6-13H,5,14H2,1-2H3
InChIKeyVRWCMGLXVLVRPJ-UHFFFAOYSA-N
XLogP4.79
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.82
LogP ≤ 54.79
H-Bond Donors ≤ 50
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 4-[4-(4-chlorophenoxy)phenyl]-N,N-dimethylbut-2-en-1-amine?
The IUPAC name of 4-[4-(4-chlorophenoxy)phenyl]-N,N-dimethylbut-2-en-1-amine (CID 70586336) is 4-[4-(4-chlorophenoxy)phenyl]-N,N-dimethylbut-2-en-1-amine.
What is the SMILES notation for 4-[4-(4-chlorophenoxy)phenyl]-N,N-dimethylbut-2-en-1-amine?
The canonical SMILES for 4-[4-(4-chlorophenoxy)phenyl]-N,N-dimethylbut-2-en-1-amine is CN(C)CC=CCc1ccc(Oc2ccc(Cl)cc2)cc1.
What is the InChIKey of 4-[4-(4-chlorophenoxy)phenyl]-N,N-dimethylbut-2-en-1-amine?
The InChIKey is VRWCMGLXVLVRPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClNO/c1-20(2)14-4-3-5-15-6-10-17(11-7-15)21-18-12-8-16(19)9-13-18/h3-4,6-13H,5,14H2,1-2H3.
What are the key properties of 4-[4-(4-chlorophenoxy)phenyl]-N,N-dimethylbut-2-en-1-amine?
4-[4-(4-chlorophenoxy)phenyl]-N,N-dimethylbut-2-en-1-amine has a molecular weight of 301.82 g/mol, XLogP of 4.79, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-chlorophenoxy)phenyl]-N,N-dimethylbut-2-en-1-amine is sourced from PubChem (CID 70586336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).