(1S,2S)-1,2-diphenyl-N,N'-bis[(2,4,6-trimethylphenyl)methyl]ethane-1,2-diamine

C34H40N2 — CID 10896074

IUPAC(1S,2S)-1,2-diphenyl-N,N'-bis[(2,4,6-trimethylphenyl)methyl]ethane-1,2-diamine
SMILESCc1cc(C)c(CN[C@@H](c2ccccc2)[C@@H](NCc2c(C)cc(C)cc2C)c2ccccc2)c(C)c1
InChIInChI=1S/C34H40N2/c1-23-17-25(3)31(26(4)18-23)21-35-33(29-13-9-7-10-14-29)34(30-15-11-8-12-16-30)36-22-32-27(5)19-24(2)20-28(32)6/h7-20,33-36H,21-22H2,1-6H3/t33-,34-/m0/s1
InChIKeyNIAVGNITXGZNAA-HEVIKAOCSA-N
MW476.71 g/mol
LogP7.90
Rot. Bonds9

About (1S,2S)-1,2-diphenyl-N,N'-bis[(2,4,6-trimethylphenyl)methyl]ethane-1,2-diamine

(1S,2S)-1,2-diphenyl-N,N'-bis[(2,4,6-trimethylphenyl)methyl]ethane-1,2-diamine (PubChem CID 10896074) has the molecular formula C34H40N2 and a molecular weight of 476.71 g/mol. Its IUPAC name is (1S,2S)-1,2-diphenyl-N,N'-bis[(2,4,6-trimethylphenyl)methyl]ethane-1,2-diamine.

Molecular Properties

Compound Name(1S,2S)-1,2-diphenyl-N,N'-bis[(2,4,6-trimethylphenyl)methyl]ethane-1,2-diamine
PubChem CID10896074
Molecular FormulaC34H40N2
Molecular Weight476.71 g/mol
Exact Mass476.32
IUPAC Name(1S,2S)-1,2-diphenyl-N,N'-bis[(2,4,6-trimethylphenyl)methyl]ethane-1,2-diamine
SMILESCc1cc(C)c(CN[C@@H](c2ccccc2)[C@@H](NCc2c(C)cc(C)cc2C)c2ccccc2)c(C)c1
InChIInChI=1S/C34H40N2/c1-23-17-25(3)31(26(4)18-23)21-35-33(29-13-9-7-10-14-29)34(30-15-11-8-12-16-30)36-22-32-27(5)19-24(2)20-28(32)6/h7-20,33-36H,21-22H2,1-6H3/t33-,34-/m0/s1
InChIKeyNIAVGNITXGZNAA-HEVIKAOCSA-N
XLogP7.90
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.71
LogP ≤ 57.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,2S)-1,2-diphenyl-N,N'-bis[(2,4,6-trimethylphenyl)methyl]ethane-1,2-diamine?
The IUPAC name of (1S,2S)-1,2-diphenyl-N,N'-bis[(2,4,6-trimethylphenyl)methyl]ethane-1,2-diamine (CID 10896074) is (1S,2S)-1,2-diphenyl-N,N'-bis[(2,4,6-trimethylphenyl)methyl]ethane-1,2-diamine.
What is the SMILES notation for (1S,2S)-1,2-diphenyl-N,N'-bis[(2,4,6-trimethylphenyl)methyl]ethane-1,2-diamine?
The canonical SMILES for (1S,2S)-1,2-diphenyl-N,N'-bis[(2,4,6-trimethylphenyl)methyl]ethane-1,2-diamine is Cc1cc(C)c(CN[C@@H](c2ccccc2)[C@@H](NCc2c(C)cc(C)cc2C)c2ccccc2)c(C)c1.
What is the InChIKey of (1S,2S)-1,2-diphenyl-N,N'-bis[(2,4,6-trimethylphenyl)methyl]ethane-1,2-diamine?
The InChIKey is NIAVGNITXGZNAA-HEVIKAOCSA-N. The full InChI is InChI=1S/C34H40N2/c1-23-17-25(3)31(26(4)18-23)21-35-33(29-13-9-7-10-14-29)34(30-15-11-8-12-16-30)36-22-32-27(5)19-24(2)20-28(32)6/h7-20,33-36H,21-22H2,1-6H3/t33-,34-/m0/s1.
What are the key properties of (1S,2S)-1,2-diphenyl-N,N'-bis[(2,4,6-trimethylphenyl)methyl]ethane-1,2-diamine?
(1S,2S)-1,2-diphenyl-N,N'-bis[(2,4,6-trimethylphenyl)methyl]ethane-1,2-diamine has a molecular weight of 476.71 g/mol, XLogP of 7.90, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S)-1,2-diphenyl-N,N'-bis[(2,4,6-trimethylphenyl)methyl]ethane-1,2-diamine is sourced from PubChem (CID 10896074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).