1-[4-chloro-2-(4-methylphenoxy)phenyl]-N-methylethanamine

C16H18ClNO — CID 44563239

IUPAC1-[4-chloro-2-(4-methylphenoxy)phenyl]-N-methylethanamine
SMILESCNC(C)c1ccc(Cl)cc1Oc1ccc(C)cc1
InChIInChI=1S/C16H18ClNO/c1-11-4-7-14(8-5-11)19-16-10-13(17)6-9-15(16)12(2)18-3/h4-10,12,18H,1-3H3
InChIKeyQDOMMYSGYWUWRB-UHFFFAOYSA-N
MW275.78 g/mol
LogP4.72
Rot. Bonds4

About 1-[4-chloro-2-(4-methylphenoxy)phenyl]-N-methylethanamine

1-[4-chloro-2-(4-methylphenoxy)phenyl]-N-methylethanamine (PubChem CID 44563239) has the molecular formula C16H18ClNO and a molecular weight of 275.78 g/mol. Its IUPAC name is 1-[4-chloro-2-(4-methylphenoxy)phenyl]-N-methylethanamine.

Molecular Properties

Compound Name1-[4-chloro-2-(4-methylphenoxy)phenyl]-N-methylethanamine
PubChem CID44563239
Molecular FormulaC16H18ClNO
Molecular Weight275.78 g/mol
Exact Mass275.11
IUPAC Name1-[4-chloro-2-(4-methylphenoxy)phenyl]-N-methylethanamine
SMILESCNC(C)c1ccc(Cl)cc1Oc1ccc(C)cc1
InChIInChI=1S/C16H18ClNO/c1-11-4-7-14(8-5-11)19-16-10-13(17)6-9-15(16)12(2)18-3/h4-10,12,18H,1-3H3
InChIKeyQDOMMYSGYWUWRB-UHFFFAOYSA-N
XLogP4.72
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.78
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-2-(4-methylphenoxy)phenyl]-N-methylethanamine?
The IUPAC name of 1-[4-chloro-2-(4-methylphenoxy)phenyl]-N-methylethanamine (CID 44563239) is 1-[4-chloro-2-(4-methylphenoxy)phenyl]-N-methylethanamine.
What is the SMILES notation for 1-[4-chloro-2-(4-methylphenoxy)phenyl]-N-methylethanamine?
The canonical SMILES for 1-[4-chloro-2-(4-methylphenoxy)phenyl]-N-methylethanamine is CNC(C)c1ccc(Cl)cc1Oc1ccc(C)cc1.
What is the InChIKey of 1-[4-chloro-2-(4-methylphenoxy)phenyl]-N-methylethanamine?
The InChIKey is QDOMMYSGYWUWRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClNO/c1-11-4-7-14(8-5-11)19-16-10-13(17)6-9-15(16)12(2)18-3/h4-10,12,18H,1-3H3.
What are the key properties of 1-[4-chloro-2-(4-methylphenoxy)phenyl]-N-methylethanamine?
1-[4-chloro-2-(4-methylphenoxy)phenyl]-N-methylethanamine has a molecular weight of 275.78 g/mol, XLogP of 4.72, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-2-(4-methylphenoxy)phenyl]-N-methylethanamine is sourced from PubChem (CID 44563239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).