1-[3-chloro-4-(3,4-dimethylphenoxy)phenyl]ethanamine

C16H18ClNO — CID 55132671

IUPAC1-[3-chloro-4-(3,4-dimethylphenoxy)phenyl]ethanamine
SMILESCc1ccc(Oc2ccc(C(C)N)cc2Cl)cc1C
InChIInChI=1S/C16H18ClNO/c1-10-4-6-14(8-11(10)2)19-16-7-5-13(12(3)18)9-15(16)17/h4-9,12H,18H2,1-3H3
InChIKeyOLQPSHPEYIKRQS-UHFFFAOYSA-N
MW275.78 g/mol
LogP4.77
Rot. Bonds3

About 1-[3-chloro-4-(3,4-dimethylphenoxy)phenyl]ethanamine

1-[3-chloro-4-(3,4-dimethylphenoxy)phenyl]ethanamine (PubChem CID 55132671) has the molecular formula C16H18ClNO and a molecular weight of 275.78 g/mol. Its IUPAC name is 1-[3-chloro-4-(3,4-dimethylphenoxy)phenyl]ethanamine.

Molecular Properties

Compound Name1-[3-chloro-4-(3,4-dimethylphenoxy)phenyl]ethanamine
PubChem CID55132671
Molecular FormulaC16H18ClNO
Molecular Weight275.78 g/mol
Exact Mass275.11
IUPAC Name1-[3-chloro-4-(3,4-dimethylphenoxy)phenyl]ethanamine
SMILESCc1ccc(Oc2ccc(C(C)N)cc2Cl)cc1C
InChIInChI=1S/C16H18ClNO/c1-10-4-6-14(8-11(10)2)19-16-7-5-13(12(3)18)9-15(16)17/h4-9,12H,18H2,1-3H3
InChIKeyOLQPSHPEYIKRQS-UHFFFAOYSA-N
XLogP4.77
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.78
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(1R)-1-[3-chloro-4-(3,4-dimethylphenoxy)phenyl]ethanamine
CID 63369799
1-[4-(4-bromo-3-methylphenoxy)-3-chlorophenyl]ethanamine
CID 83140379
1-(3-chloro-4-naphthalen-2-yloxyphenyl)ethanamine
CID 63532726
(1S)-1-[3-chloro-4-(2,3,6-trimethylphenoxy)phenyl]ethanamine
CID 78944343
(1S)-1-[3-chloro-4-[(6-methyl-3-pyridinyl)oxy]phenyl]ethanamine
CID 78938383
1-[3-chloro-4-(3,4-dimethylphenoxy)phenyl]propan-2-amine
CID 81166108
(1S)-1-[3-chloro-4-(2-chloro-4-methylphenoxy)phenyl]ethanamine
CID 78938399
1-[4-(4-bromo-3-fluorophenoxy)-3-chlorophenyl]ethanamine
CID 65200927
(1S)-1-[4-(4-bromo-3-fluorophenoxy)-3-chlorophenyl]ethanamine
CID 79004867
(1S)-1-[4-(3-tert-butylphenoxy)-3-chlorophenyl]ethanamine
CID 78944267
1-[3-chloro-4-(2-chloro-5-methylphenoxy)phenyl]ethanamine
CID 62910687
1-[3-chloro-4-(2,3-dimethylphenoxy)phenyl]ethanamine
CID 62910856

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-4-(3,4-dimethylphenoxy)phenyl]ethanamine?
The IUPAC name of 1-[3-chloro-4-(3,4-dimethylphenoxy)phenyl]ethanamine (CID 55132671) is 1-[3-chloro-4-(3,4-dimethylphenoxy)phenyl]ethanamine.
What is the SMILES notation for 1-[3-chloro-4-(3,4-dimethylphenoxy)phenyl]ethanamine?
The canonical SMILES for 1-[3-chloro-4-(3,4-dimethylphenoxy)phenyl]ethanamine is Cc1ccc(Oc2ccc(C(C)N)cc2Cl)cc1C.
What is the InChIKey of 1-[3-chloro-4-(3,4-dimethylphenoxy)phenyl]ethanamine?
The InChIKey is OLQPSHPEYIKRQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClNO/c1-10-4-6-14(8-11(10)2)19-16-7-5-13(12(3)18)9-15(16)17/h4-9,12H,18H2,1-3H3.
What are the key properties of 1-[3-chloro-4-(3,4-dimethylphenoxy)phenyl]ethanamine?
1-[3-chloro-4-(3,4-dimethylphenoxy)phenyl]ethanamine has a molecular weight of 275.78 g/mol, XLogP of 4.77, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-4-(3,4-dimethylphenoxy)phenyl]ethanamine is sourced from PubChem (CID 55132671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).