N'-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-N-(3,3-diphenylpropyl)ethane-1,2-diamine

C27H38N2 — CID 22315735

IUPACN'-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-N-(3,3-diphenylpropyl)ethane-1,2-diamine
SMILESCC1(C)C2CCC(CNCCNCCC(c3ccccc3)c3ccccc3)C1C2
InChIInChI=1S/C27H38N2/c1-27(2)24-14-13-23(26(27)19-24)20-29-18-17-28-16-15-25(21-9-5-3-6-10-21)22-11-7-4-8-12-22/h3-12,23-26,28-29H,13-20H2,1-2H3
InChIKeyYDCXBJQMSRNYCP-UHFFFAOYSA-N
MW390.62 g/mol
LogP5.46
Rot. Bonds10

About N'-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-N-(3,3-diphenylpropyl)ethane-1,2-diamine

N'-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-N-(3,3-diphenylpropyl)ethane-1,2-diamine (PubChem CID 22315735) has the molecular formula C27H38N2 and a molecular weight of 390.62 g/mol. Its IUPAC name is N'-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-N-(3,3-diphenylpropyl)ethane-1,2-diamine.

Molecular Properties

Compound NameN'-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-N-(3,3-diphenylpropyl)ethane-1,2-diamine
PubChem CID22315735
Molecular FormulaC27H38N2
Molecular Weight390.62 g/mol
Exact Mass390.30
IUPAC NameN'-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-N-(3,3-diphenylpropyl)ethane-1,2-diamine
SMILESCC1(C)C2CCC(CNCCNCCC(c3ccccc3)c3ccccc3)C1C2
InChIInChI=1S/C27H38N2/c1-27(2)24-14-13-23(26(27)19-24)20-29-18-17-28-16-15-25(21-9-5-3-6-10-21)22-11-7-4-8-12-22/h3-12,23-26,28-29H,13-20H2,1-2H3
InChIKeyYDCXBJQMSRNYCP-UHFFFAOYSA-N
XLogP5.46
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.62
LogP ≤ 55.46
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 N'-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-N-(3,3-diphenylpropyl)ethane-1,2-diamine?
The IUPAC name of N'-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-N-(3,3-diphenylpropyl)ethane-1,2-diamine (CID 22315735) is N'-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-N-(3,3-diphenylpropyl)ethane-1,2-diamine.
What is the SMILES notation for N'-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-N-(3,3-diphenylpropyl)ethane-1,2-diamine?
The canonical SMILES for N'-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-N-(3,3-diphenylpropyl)ethane-1,2-diamine is CC1(C)C2CCC(CNCCNCCC(c3ccccc3)c3ccccc3)C1C2.
What is the InChIKey of N'-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-N-(3,3-diphenylpropyl)ethane-1,2-diamine?
The InChIKey is YDCXBJQMSRNYCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N2/c1-27(2)24-14-13-23(26(27)19-24)20-29-18-17-28-16-15-25(21-9-5-3-6-10-21)22-11-7-4-8-12-22/h3-12,23-26,28-29H,13-20H2,1-2H3.
What are the key properties of N'-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-N-(3,3-diphenylpropyl)ethane-1,2-diamine?
N'-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-N-(3,3-diphenylpropyl)ethane-1,2-diamine has a molecular weight of 390.62 g/mol, XLogP of 5.46, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-N-(3,3-diphenylpropyl)ethane-1,2-diamine is sourced from PubChem (CID 22315735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).