(1S)-2-(4-chloro-2,6-dimethylphenoxy)-1-phenylethanamine

C16H18ClNO — CID 11150055

IUPAC(1S)-2-(4-chloro-2,6-dimethylphenoxy)-1-phenylethanamine
SMILESCc1cc(Cl)cc(C)c1OC[C@@H](N)c1ccccc1
InChIInChI=1S/C16H18ClNO/c1-11-8-14(17)9-12(2)16(11)19-10-15(18)13-6-4-3-5-7-13/h3-9,15H,10,18H2,1-2H3/t15-/m1/s1
InChIKeyCBPCNTPWANLULL-OAHLLOKOSA-N
MW275.78 g/mol
LogP4.04
Rot. Bonds4

About (1S)-2-(4-chloro-2,6-dimethylphenoxy)-1-phenylethanamine

(1S)-2-(4-chloro-2,6-dimethylphenoxy)-1-phenylethanamine (PubChem CID 11150055) has the molecular formula C16H18ClNO and a molecular weight of 275.78 g/mol. Its IUPAC name is (1S)-2-(4-chloro-2,6-dimethylphenoxy)-1-phenylethanamine.

Molecular Properties

Compound Name(1S)-2-(4-chloro-2,6-dimethylphenoxy)-1-phenylethanamine
PubChem CID11150055
Molecular FormulaC16H18ClNO
Molecular Weight275.78 g/mol
Exact Mass275.11
IUPAC Name(1S)-2-(4-chloro-2,6-dimethylphenoxy)-1-phenylethanamine
SMILESCc1cc(Cl)cc(C)c1OC[C@@H](N)c1ccccc1
InChIInChI=1S/C16H18ClNO/c1-11-8-14(17)9-12(2)16(11)19-10-15(18)13-6-4-3-5-7-13/h3-9,15H,10,18H2,1-2H3/t15-/m1/s1
InChIKeyCBPCNTPWANLULL-OAHLLOKOSA-N
XLogP4.04
TPSA35.25 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 ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S)-2-(4-chloro-2,6-dimethylphenoxy)-1-phenylethanamine?
The IUPAC name of (1S)-2-(4-chloro-2,6-dimethylphenoxy)-1-phenylethanamine (CID 11150055) is (1S)-2-(4-chloro-2,6-dimethylphenoxy)-1-phenylethanamine.
What is the SMILES notation for (1S)-2-(4-chloro-2,6-dimethylphenoxy)-1-phenylethanamine?
The canonical SMILES for (1S)-2-(4-chloro-2,6-dimethylphenoxy)-1-phenylethanamine is Cc1cc(Cl)cc(C)c1OC[C@@H](N)c1ccccc1.
What is the InChIKey of (1S)-2-(4-chloro-2,6-dimethylphenoxy)-1-phenylethanamine?
The InChIKey is CBPCNTPWANLULL-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H18ClNO/c1-11-8-14(17)9-12(2)16(11)19-10-15(18)13-6-4-3-5-7-13/h3-9,15H,10,18H2,1-2H3/t15-/m1/s1.
What are the key properties of (1S)-2-(4-chloro-2,6-dimethylphenoxy)-1-phenylethanamine?
(1S)-2-(4-chloro-2,6-dimethylphenoxy)-1-phenylethanamine has a molecular weight of 275.78 g/mol, XLogP of 4.04, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-(4-chloro-2,6-dimethylphenoxy)-1-phenylethanamine is sourced from PubChem (CID 11150055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).