(1R,2R)-1,2-bis(4-ethynylphenyl)-N,N'-dimethylethane-1,2-diamine

C20H20N2 — CID 166838591

IUPAC(1R,2R)-1,2-bis(4-ethynylphenyl)-N,N'-dimethylethane-1,2-diamine
SMILESC#Cc1ccc([C@@H](NC)[C@H](NC)c2ccc(C#C)cc2)cc1
InChIInChI=1S/C20H20N2/c1-5-15-7-11-17(12-8-15)19(21-3)20(22-4)18-13-9-16(6-2)10-14-18/h1-2,7-14,19-22H,3-4H3/t19-,20-/m1/s1
InChIKeyVXRLZXVPVJTTOA-WOJBJXKFSA-N
MW288.39 g/mol
LogP2.87
Rot. Bonds5

About (1R,2R)-1,2-bis(4-ethynylphenyl)-N,N'-dimethylethane-1,2-diamine

(1R,2R)-1,2-bis(4-ethynylphenyl)-N,N'-dimethylethane-1,2-diamine (PubChem CID 166838591) has the molecular formula C20H20N2 and a molecular weight of 288.39 g/mol. Its IUPAC name is (1R,2R)-1,2-bis(4-ethynylphenyl)-N,N'-dimethylethane-1,2-diamine.

Molecular Properties

Compound Name(1R,2R)-1,2-bis(4-ethynylphenyl)-N,N'-dimethylethane-1,2-diamine
PubChem CID166838591
Molecular FormulaC20H20N2
Molecular Weight288.39 g/mol
Exact Mass288.16
IUPAC Name(1R,2R)-1,2-bis(4-ethynylphenyl)-N,N'-dimethylethane-1,2-diamine
SMILESC#Cc1ccc([C@@H](NC)[C@H](NC)c2ccc(C#C)cc2)cc1
InChIInChI=1S/C20H20N2/c1-5-15-7-11-17(12-8-15)19(21-3)20(22-4)18-13-9-16(6-2)10-14-18/h1-2,7-14,19-22H,3-4H3/t19-,20-/m1/s1
InChIKeyVXRLZXVPVJTTOA-WOJBJXKFSA-N
XLogP2.87
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,2R)-1,2-bis(4-ethynylphenyl)-N,N'-dimethylethane-1,2-diamine?
The IUPAC name of (1R,2R)-1,2-bis(4-ethynylphenyl)-N,N'-dimethylethane-1,2-diamine (CID 166838591) is (1R,2R)-1,2-bis(4-ethynylphenyl)-N,N'-dimethylethane-1,2-diamine.
What is the SMILES notation for (1R,2R)-1,2-bis(4-ethynylphenyl)-N,N'-dimethylethane-1,2-diamine?
The canonical SMILES for (1R,2R)-1,2-bis(4-ethynylphenyl)-N,N'-dimethylethane-1,2-diamine is C#Cc1ccc([C@@H](NC)[C@H](NC)c2ccc(C#C)cc2)cc1.
What is the InChIKey of (1R,2R)-1,2-bis(4-ethynylphenyl)-N,N'-dimethylethane-1,2-diamine?
The InChIKey is VXRLZXVPVJTTOA-WOJBJXKFSA-N. The full InChI is InChI=1S/C20H20N2/c1-5-15-7-11-17(12-8-15)19(21-3)20(22-4)18-13-9-16(6-2)10-14-18/h1-2,7-14,19-22H,3-4H3/t19-,20-/m1/s1.
What are the key properties of (1R,2R)-1,2-bis(4-ethynylphenyl)-N,N'-dimethylethane-1,2-diamine?
(1R,2R)-1,2-bis(4-ethynylphenyl)-N,N'-dimethylethane-1,2-diamine has a molecular weight of 288.39 g/mol, XLogP of 2.87, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R)-1,2-bis(4-ethynylphenyl)-N,N'-dimethylethane-1,2-diamine is sourced from PubChem (CID 166838591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).