1-[2-(4-chloro-3,5-dimethylphenoxy)phenyl]propan-1-amine

C17H20ClNO — CID 115995621

IUPAC1-[2-(4-chloro-3,5-dimethylphenoxy)phenyl]propan-1-amine
SMILESCCC(N)c1ccccc1Oc1cc(C)c(Cl)c(C)c1
InChIInChI=1S/C17H20ClNO/c1-4-15(19)14-7-5-6-8-16(14)20-13-9-11(2)17(18)12(3)10-13/h5-10,15H,4,19H2,1-3H3
InChIKeyKWURZEMJSGZQOJ-UHFFFAOYSA-N
MW289.81 g/mol
LogP5.16
Rot. Bonds4

About 1-[2-(4-chloro-3,5-dimethylphenoxy)phenyl]propan-1-amine

1-[2-(4-chloro-3,5-dimethylphenoxy)phenyl]propan-1-amine (PubChem CID 115995621) has the molecular formula C17H20ClNO and a molecular weight of 289.81 g/mol. Its IUPAC name is 1-[2-(4-chloro-3,5-dimethylphenoxy)phenyl]propan-1-amine.

Molecular Properties

Compound Name1-[2-(4-chloro-3,5-dimethylphenoxy)phenyl]propan-1-amine
PubChem CID115995621
Molecular FormulaC17H20ClNO
Molecular Weight289.81 g/mol
Exact Mass289.12
IUPAC Name1-[2-(4-chloro-3,5-dimethylphenoxy)phenyl]propan-1-amine
SMILESCCC(N)c1ccccc1Oc1cc(C)c(Cl)c(C)c1
InChIInChI=1S/C17H20ClNO/c1-4-15(19)14-7-5-6-8-16(14)20-13-9-11(2)17(18)12(3)10-13/h5-10,15H,4,19H2,1-3H3
InChIKeyKWURZEMJSGZQOJ-UHFFFAOYSA-N
XLogP5.16
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500289.81
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[2-(4-chloro-3-methylphenoxy)phenyl]propan-1-amine
CID 112678379
(1S)-1-[2-(3,4-dimethylphenoxy)phenyl]propan-1-amine
CID 103959252
1-[2-(3,4-dimethylphenoxy)phenyl]propan-1-amine
CID 112678409
1-[2-(4-chloro-2,6-dimethylphenoxy)phenyl]propan-1-amine
CID 115995513
(1R)-1-[2-(3,4-dichlorophenoxy)phenyl]propan-1-amine
CID 103959328
1-[2-(2-methylphenoxy)phenyl]propan-1-amine
CID 112678413
1-[2-(4-chloro-3,5-dimethylphenoxy)phenyl]ethanol
CID 43510297
1-[2-(3-chloro-4-fluorophenoxy)phenyl]propan-1-amine
CID 112678483
(1S)-1-[2-(4-propan-2-ylphenoxy)phenyl]propan-1-amine
CID 103959232
1-[2-(2-chloro-4-methylphenoxy)phenyl]propan-1-amine
CID 112678472
1-[2-(3-ethoxyphenoxy)phenyl]propan-1-amine
CID 115995673
(1R)-1-[2-(3-methoxyphenoxy)phenyl]propan-1-amine
CID 103739046

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chloro-3,5-dimethylphenoxy)phenyl]propan-1-amine?
The IUPAC name of 1-[2-(4-chloro-3,5-dimethylphenoxy)phenyl]propan-1-amine (CID 115995621) is 1-[2-(4-chloro-3,5-dimethylphenoxy)phenyl]propan-1-amine.
What is the SMILES notation for 1-[2-(4-chloro-3,5-dimethylphenoxy)phenyl]propan-1-amine?
The canonical SMILES for 1-[2-(4-chloro-3,5-dimethylphenoxy)phenyl]propan-1-amine is CCC(N)c1ccccc1Oc1cc(C)c(Cl)c(C)c1.
What is the InChIKey of 1-[2-(4-chloro-3,5-dimethylphenoxy)phenyl]propan-1-amine?
The InChIKey is KWURZEMJSGZQOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClNO/c1-4-15(19)14-7-5-6-8-16(14)20-13-9-11(2)17(18)12(3)10-13/h5-10,15H,4,19H2,1-3H3.
What are the key properties of 1-[2-(4-chloro-3,5-dimethylphenoxy)phenyl]propan-1-amine?
1-[2-(4-chloro-3,5-dimethylphenoxy)phenyl]propan-1-amine has a molecular weight of 289.81 g/mol, XLogP of 5.16, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chloro-3,5-dimethylphenoxy)phenyl]propan-1-amine is sourced from PubChem (CID 115995621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).