1-[3-chloro-4-(3-methylphenoxy)phenyl]-N-methylethanamine

C16H18ClNO — CID 62912068

IUPAC1-[3-chloro-4-(3-methylphenoxy)phenyl]-N-methylethanamine
SMILESCNC(C)c1ccc(Oc2cccc(C)c2)c(Cl)c1
InChIInChI=1S/C16H18ClNO/c1-11-5-4-6-14(9-11)19-16-8-7-13(10-15(16)17)12(2)18-3/h4-10,12,18H,1-3H3
InChIKeyVEMIRJHUMOCBQL-UHFFFAOYSA-N
MW275.78 g/mol
LogP4.72
Rot. Bonds4

About 1-[3-chloro-4-(3-methylphenoxy)phenyl]-N-methylethanamine

1-[3-chloro-4-(3-methylphenoxy)phenyl]-N-methylethanamine (PubChem CID 62912068) has the molecular formula C16H18ClNO and a molecular weight of 275.78 g/mol. Its IUPAC name is 1-[3-chloro-4-(3-methylphenoxy)phenyl]-N-methylethanamine.

Molecular Properties

Compound Name1-[3-chloro-4-(3-methylphenoxy)phenyl]-N-methylethanamine
PubChem CID62912068
Molecular FormulaC16H18ClNO
Molecular Weight275.78 g/mol
Exact Mass275.11
IUPAC Name1-[3-chloro-4-(3-methylphenoxy)phenyl]-N-methylethanamine
SMILESCNC(C)c1ccc(Oc2cccc(C)c2)c(Cl)c1
InChIInChI=1S/C16H18ClNO/c1-11-5-4-6-14(9-11)19-16-8-7-13(10-15(16)17)12(2)18-3/h4-10,12,18H,1-3H3
InChIKeyVEMIRJHUMOCBQL-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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Related Compounds

1-[3-fluoro-4-(3-methylphenoxy)phenyl]-N-methylethanamine
CID 43285499
1-[3-chloro-4-(3-methylphenoxy)phenyl]ethanol
CID 55133247
(1S)-1-[3-chloro-4-(3-methylphenoxy)phenyl]ethanol
CID 78941603
1-(3-chloro-4-pyridin-3-yloxyphenyl)-N-methylethanamine
CID 62912252
1-[3-chloro-4-(3-chloro-4-fluorophenoxy)phenyl]-N-methylethanamine
CID 63878644
1-[3-chloro-4-(4-ethoxyphenoxy)phenyl]-N-methylethanamine
CID 62912758
1-[4-(3-chlorophenoxy)-3-fluorophenyl]-N-methylethanamine
CID 43285582
1-[3-chloro-4-(2,3,6-trimethylphenoxy)phenyl]-N-methylethanamine
CID 63533324
1-chloro-4-methyl-2-(3-methylphenoxy)benzene
CID 54166558
1-[3-chloro-4-[(3-methoxyphenyl)methoxy]phenyl]-N-methylethanamine
CID 62910844
N-methyl-1-[4-(2,4,5-trichlorophenoxy)phenyl]ethanamine
CID 43285096
N-methyl-1-[3-(4-propan-2-ylphenoxy)phenyl]ethanamine
CID 79170154

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-4-(3-methylphenoxy)phenyl]-N-methylethanamine?
The IUPAC name of 1-[3-chloro-4-(3-methylphenoxy)phenyl]-N-methylethanamine (CID 62912068) is 1-[3-chloro-4-(3-methylphenoxy)phenyl]-N-methylethanamine.
What is the SMILES notation for 1-[3-chloro-4-(3-methylphenoxy)phenyl]-N-methylethanamine?
The canonical SMILES for 1-[3-chloro-4-(3-methylphenoxy)phenyl]-N-methylethanamine is CNC(C)c1ccc(Oc2cccc(C)c2)c(Cl)c1.
What is the InChIKey of 1-[3-chloro-4-(3-methylphenoxy)phenyl]-N-methylethanamine?
The InChIKey is VEMIRJHUMOCBQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClNO/c1-11-5-4-6-14(9-11)19-16-8-7-13(10-15(16)17)12(2)18-3/h4-10,12,18H,1-3H3.
What are the key properties of 1-[3-chloro-4-(3-methylphenoxy)phenyl]-N-methylethanamine?
1-[3-chloro-4-(3-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-[3-chloro-4-(3-methylphenoxy)phenyl]-N-methylethanamine is sourced from PubChem (CID 62912068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).