(1R,5S)-6,6-dimethylbicyclo[3.1.1]heptane;N'-(3,3-diphenylpropyl)-N-ethylethane-1,2-diamine

C28H42N2 — CID 90744195

IUPAC(1R,5S)-6,6-dimethylbicyclo[3.1.1]heptane;N'-(3,3-diphenylpropyl)-N-ethylethane-1,2-diamine
SMILESCC1(C)[C@@H]2CCC[C@H]1C2.CCNCCNCCC(c1ccccc1)c1ccccc1
InChIInChI=1S/C19H26N2.C9H16/c1-2-20-15-16-21-14-13-19(17-9-5-3-6-10-17)18-11-7-4-8-12-18;1-9(2)7-4-3-5-8(9)6-7/h3-12,19-21H,2,13-16H2,1H3;7-8H,3-6H2,1-2H3/t;7-,8+
InChIKeyICXGPECLIRMCDK-YIEIKVQRSA-N
MW406.66 g/mol
LogP6.24
Rot. Bonds9

About (1R,5S)-6,6-dimethylbicyclo[3.1.1]heptane;N'-(3,3-diphenylpropyl)-N-ethylethane-1,2-diamine

(1R,5S)-6,6-dimethylbicyclo[3.1.1]heptane;N'-(3,3-diphenylpropyl)-N-ethylethane-1,2-diamine (PubChem CID 90744195) has the molecular formula C28H42N2 and a molecular weight of 406.66 g/mol. Its IUPAC name is (1R,5S)-6,6-dimethylbicyclo[3.1.1]heptane;N'-(3,3-diphenylpropyl)-N-ethylethane-1,2-diamine.

Molecular Properties

Compound Name(1R,5S)-6,6-dimethylbicyclo[3.1.1]heptane;N'-(3,3-diphenylpropyl)-N-ethylethane-1,2-diamine
PubChem CID90744195
Molecular FormulaC28H42N2
Molecular Weight406.66 g/mol
Exact Mass406.33
IUPAC Name(1R,5S)-6,6-dimethylbicyclo[3.1.1]heptane;N'-(3,3-diphenylpropyl)-N-ethylethane-1,2-diamine
SMILESCC1(C)[C@@H]2CCC[C@H]1C2.CCNCCNCCC(c1ccccc1)c1ccccc1
InChIInChI=1S/C19H26N2.C9H16/c1-2-20-15-16-21-14-13-19(17-9-5-3-6-10-17)18-11-7-4-8-12-18;1-9(2)7-4-3-5-8(9)6-7/h3-12,19-21H,2,13-16H2,1H3;7-8H,3-6H2,1-2H3/t;7-,8+
InChIKeyICXGPECLIRMCDK-YIEIKVQRSA-N
XLogP6.24
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.66
LogP ≤ 56.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,5S)-6,6-dimethylbicyclo[3.1.1]heptane;N'-(3,3-diphenylpropyl)-N-ethylethane-1,2-diamine?
The IUPAC name of (1R,5S)-6,6-dimethylbicyclo[3.1.1]heptane;N'-(3,3-diphenylpropyl)-N-ethylethane-1,2-diamine (CID 90744195) is (1R,5S)-6,6-dimethylbicyclo[3.1.1]heptane;N'-(3,3-diphenylpropyl)-N-ethylethane-1,2-diamine.
What is the SMILES notation for (1R,5S)-6,6-dimethylbicyclo[3.1.1]heptane;N'-(3,3-diphenylpropyl)-N-ethylethane-1,2-diamine?
The canonical SMILES for (1R,5S)-6,6-dimethylbicyclo[3.1.1]heptane;N'-(3,3-diphenylpropyl)-N-ethylethane-1,2-diamine is CC1(C)[C@@H]2CCC[C@H]1C2.CCNCCNCCC(c1ccccc1)c1ccccc1.
What is the InChIKey of (1R,5S)-6,6-dimethylbicyclo[3.1.1]heptane;N'-(3,3-diphenylpropyl)-N-ethylethane-1,2-diamine?
The InChIKey is ICXGPECLIRMCDK-YIEIKVQRSA-N. The full InChI is InChI=1S/C19H26N2.C9H16/c1-2-20-15-16-21-14-13-19(17-9-5-3-6-10-17)18-11-7-4-8-12-18;1-9(2)7-4-3-5-8(9)6-7/h3-12,19-21H,2,13-16H2,1H3;7-8H,3-6H2,1-2H3/t;7-,8+.
What are the key properties of (1R,5S)-6,6-dimethylbicyclo[3.1.1]heptane;N'-(3,3-diphenylpropyl)-N-ethylethane-1,2-diamine?
(1R,5S)-6,6-dimethylbicyclo[3.1.1]heptane;N'-(3,3-diphenylpropyl)-N-ethylethane-1,2-diamine has a molecular weight of 406.66 g/mol, XLogP of 6.24, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-6,6-dimethylbicyclo[3.1.1]heptane;N'-(3,3-diphenylpropyl)-N-ethylethane-1,2-diamine is sourced from PubChem (CID 90744195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).