[(S)-1-(3,5-Dimethyl-benzyloxymethyl)-2,2-diphenyl-ethyl]-dimethyl-amine

C26H31NO — CID 9976640

IUPAC(2S)-3-[(3,5-dimethylphenyl)methoxy]-N,N-dimethyl-1,1-diphenylpropan-2-amine
SMILESCC1=CC(=CC(=C1)COC[C@H](C(C2=CC=CC=C2)C3=CC=CC=C3)N(C)C)C
InChIInChI=1S/C26H31NO/c1-20-15-21(2)17-22(16-20)18-28-19-25(27(3)4)26(23-11-7-5-8-12-23)24-13-9-6-10-14-24/h5-17,25-26H,18-19H2,1-4H3/t25-/m1/s1
InChIKeyKYAGVGRXHALGSE-RUZDIDTESA-N
MW373.50 g/mol
LogP5.80
Rot. Bonds8

About [(S)-1-(3,5-Dimethyl-benzyloxymethyl)-2,2-diphenyl-ethyl]-dimethyl-amine

[(S)-1-(3,5-Dimethyl-benzyloxymethyl)-2,2-diphenyl-ethyl]-dimethyl-amine (PubChem CID 9976640) has the molecular formula C26H31NO and a molecular weight of 373.50 g/mol. Its IUPAC name is (2S)-3-[(3,5-dimethylphenyl)methoxy]-N,N-dimethyl-1,1-diphenylpropan-2-amine.

Molecular Properties

Compound Name[(S)-1-(3,5-Dimethyl-benzyloxymethyl)-2,2-diphenyl-ethyl]-dimethyl-amine
PubChem CID9976640
Molecular FormulaC26H31NO
Molecular Weight373.50 g/mol
Exact Mass373.24
IUPAC Name(2S)-3-[(3,5-dimethylphenyl)methoxy]-N,N-dimethyl-1,1-diphenylpropan-2-amine
SMILESCC1=CC(=CC(=C1)COC[C@H](C(C2=CC=CC=C2)C3=CC=CC=C3)N(C)C)C
InChIInChI=1S/C26H31NO/c1-20-15-21(2)17-22(16-20)18-28-19-25(27(3)4)26(23-11-7-5-8-12-23)24-13-9-6-10-14-24/h5-17,25-26H,18-19H2,1-4H3/t25-/m1/s1
InChIKeyKYAGVGRXHALGSE-RUZDIDTESA-N
XLogP5.80
TPSA12.50 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms28
Complexity396

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.50
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [(S)-1-(3,5-Dimethyl-benzyloxymethyl)-2,2-diphenyl-ethyl]-dimethyl-amine?
The IUPAC name of [(S)-1-(3,5-Dimethyl-benzyloxymethyl)-2,2-diphenyl-ethyl]-dimethyl-amine (CID 9976640) is (2S)-3-[(3,5-dimethylphenyl)methoxy]-N,N-dimethyl-1,1-diphenylpropan-2-amine.
What is the SMILES notation for [(S)-1-(3,5-Dimethyl-benzyloxymethyl)-2,2-diphenyl-ethyl]-dimethyl-amine?
The canonical SMILES for [(S)-1-(3,5-Dimethyl-benzyloxymethyl)-2,2-diphenyl-ethyl]-dimethyl-amine is CC1=CC(=CC(=C1)COC[C@H](C(C2=CC=CC=C2)C3=CC=CC=C3)N(C)C)C.
What is the InChIKey of [(S)-1-(3,5-Dimethyl-benzyloxymethyl)-2,2-diphenyl-ethyl]-dimethyl-amine?
The InChIKey is KYAGVGRXHALGSE-RUZDIDTESA-N. The full InChI is InChI=1S/C26H31NO/c1-20-15-21(2)17-22(16-20)18-28-19-25(27(3)4)26(23-11-7-5-8-12-23)24-13-9-6-10-14-24/h5-17,25-26H,18-19H2,1-4H3/t25-/m1/s1.
What are the key properties of [(S)-1-(3,5-Dimethyl-benzyloxymethyl)-2,2-diphenyl-ethyl]-dimethyl-amine?
[(S)-1-(3,5-Dimethyl-benzyloxymethyl)-2,2-diphenyl-ethyl]-dimethyl-amine has a molecular weight of 373.50 g/mol, XLogP of 5.80, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(S)-1-(3,5-Dimethyl-benzyloxymethyl)-2,2-diphenyl-ethyl]-dimethyl-amine is sourced from PubChem (CID 9976640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).