(1S,2S)-N,N'-bis[(2,6-dimethylphenyl)methyl]-1,2-diphenylethane-1,2-diamine

C32H36N2 — CID 118683930

IUPAC(1S,2S)-N,N'-bis[(2,6-dimethylphenyl)methyl]-1,2-diphenylethane-1,2-diamine
SMILESCc1cccc(C)c1CN[C@@H](c1ccccc1)[C@@H](NCc1c(C)cccc1C)c1ccccc1
InChIInChI=1S/C32H36N2/c1-23-13-11-14-24(2)29(23)21-33-31(27-17-7-5-8-18-27)32(28-19-9-6-10-20-28)34-22-30-25(3)15-12-16-26(30)4/h5-20,31-34H,21-22H2,1-4H3/t31-,32-/m0/s1
InChIKeySVWDRJANHWFNBA-ACHIHNKUSA-N
MW448.65 g/mol
LogP7.28
Rot. Bonds9

About (1S,2S)-N,N'-bis[(2,6-dimethylphenyl)methyl]-1,2-diphenylethane-1,2-diamine

(1S,2S)-N,N'-bis[(2,6-dimethylphenyl)methyl]-1,2-diphenylethane-1,2-diamine (PubChem CID 118683930) has the molecular formula C32H36N2 and a molecular weight of 448.65 g/mol. Its IUPAC name is (1S,2S)-N,N'-bis[(2,6-dimethylphenyl)methyl]-1,2-diphenylethane-1,2-diamine.

Molecular Properties

Compound Name(1S,2S)-N,N'-bis[(2,6-dimethylphenyl)methyl]-1,2-diphenylethane-1,2-diamine
PubChem CID118683930
Molecular FormulaC32H36N2
Molecular Weight448.65 g/mol
Exact Mass448.29
IUPAC Name(1S,2S)-N,N'-bis[(2,6-dimethylphenyl)methyl]-1,2-diphenylethane-1,2-diamine
SMILESCc1cccc(C)c1CN[C@@H](c1ccccc1)[C@@H](NCc1c(C)cccc1C)c1ccccc1
InChIInChI=1S/C32H36N2/c1-23-13-11-14-24(2)29(23)21-33-31(27-17-7-5-8-18-27)32(28-19-9-6-10-20-28)34-22-30-25(3)15-12-16-26(30)4/h5-20,31-34H,21-22H2,1-4H3/t31-,32-/m0/s1
InChIKeySVWDRJANHWFNBA-ACHIHNKUSA-N
XLogP7.28
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.65
LogP ≤ 57.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,2S)-N,N'-bis[(2,6-dimethylphenyl)methyl]-1,2-diphenylethane-1,2-diamine?
The IUPAC name of (1S,2S)-N,N'-bis[(2,6-dimethylphenyl)methyl]-1,2-diphenylethane-1,2-diamine (CID 118683930) is (1S,2S)-N,N'-bis[(2,6-dimethylphenyl)methyl]-1,2-diphenylethane-1,2-diamine.
What is the SMILES notation for (1S,2S)-N,N'-bis[(2,6-dimethylphenyl)methyl]-1,2-diphenylethane-1,2-diamine?
The canonical SMILES for (1S,2S)-N,N'-bis[(2,6-dimethylphenyl)methyl]-1,2-diphenylethane-1,2-diamine is Cc1cccc(C)c1CN[C@@H](c1ccccc1)[C@@H](NCc1c(C)cccc1C)c1ccccc1.
What is the InChIKey of (1S,2S)-N,N'-bis[(2,6-dimethylphenyl)methyl]-1,2-diphenylethane-1,2-diamine?
The InChIKey is SVWDRJANHWFNBA-ACHIHNKUSA-N. The full InChI is InChI=1S/C32H36N2/c1-23-13-11-14-24(2)29(23)21-33-31(27-17-7-5-8-18-27)32(28-19-9-6-10-20-28)34-22-30-25(3)15-12-16-26(30)4/h5-20,31-34H,21-22H2,1-4H3/t31-,32-/m0/s1.
What are the key properties of (1S,2S)-N,N'-bis[(2,6-dimethylphenyl)methyl]-1,2-diphenylethane-1,2-diamine?
(1S,2S)-N,N'-bis[(2,6-dimethylphenyl)methyl]-1,2-diphenylethane-1,2-diamine has a molecular weight of 448.65 g/mol, XLogP of 7.28, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S)-N,N'-bis[(2,6-dimethylphenyl)methyl]-1,2-diphenylethane-1,2-diamine is sourced from PubChem (CID 118683930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).