3,3,5-trimethyl-1-N,1-N'-diphenylcyclohexane-1,1-diamine

C21H28N2 — CID 142641903

IUPAC3,3,5-trimethyl-1-N,1-N'-diphenylcyclohexane-1,1-diamine
SMILESCC1CC(C)(C)CC(Nc2ccccc2)(Nc2ccccc2)C1
InChIInChI=1S/C21H28N2/c1-17-14-20(2,3)16-21(15-17,22-18-10-6-4-7-11-18)23-19-12-8-5-9-13-19/h4-13,17,22-23H,14-16H2,1-3H3
InChIKeyKEXVPEHAPMITJA-UHFFFAOYSA-N
MW308.47 g/mol
LogP5.75
Rot. Bonds4

About 3,3,5-trimethyl-1-N,1-N'-diphenylcyclohexane-1,1-diamine

3,3,5-trimethyl-1-N,1-N'-diphenylcyclohexane-1,1-diamine (PubChem CID 142641903) has the molecular formula C21H28N2 and a molecular weight of 308.47 g/mol. Its IUPAC name is 3,3,5-trimethyl-1-N,1-N'-diphenylcyclohexane-1,1-diamine.

Molecular Properties

Compound Name3,3,5-trimethyl-1-N,1-N'-diphenylcyclohexane-1,1-diamine
PubChem CID142641903
Molecular FormulaC21H28N2
Molecular Weight308.47 g/mol
Exact Mass308.23
IUPAC Name3,3,5-trimethyl-1-N,1-N'-diphenylcyclohexane-1,1-diamine
SMILESCC1CC(C)(C)CC(Nc2ccccc2)(Nc2ccccc2)C1
InChIInChI=1S/C21H28N2/c1-17-14-20(2,3)16-21(15-17,22-18-10-6-4-7-11-18)23-19-12-8-5-9-13-19/h4-13,17,22-23H,14-16H2,1-3H3
InChIKeyKEXVPEHAPMITJA-UHFFFAOYSA-N
XLogP5.75
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.47
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3,5-trimethyl-1-N,1-N'-diphenylcyclohexane-1,1-diamine?
The IUPAC name of 3,3,5-trimethyl-1-N,1-N'-diphenylcyclohexane-1,1-diamine (CID 142641903) is 3,3,5-trimethyl-1-N,1-N'-diphenylcyclohexane-1,1-diamine.
What is the SMILES notation for 3,3,5-trimethyl-1-N,1-N'-diphenylcyclohexane-1,1-diamine?
The canonical SMILES for 3,3,5-trimethyl-1-N,1-N'-diphenylcyclohexane-1,1-diamine is CC1CC(C)(C)CC(Nc2ccccc2)(Nc2ccccc2)C1.
What is the InChIKey of 3,3,5-trimethyl-1-N,1-N'-diphenylcyclohexane-1,1-diamine?
The InChIKey is KEXVPEHAPMITJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2/c1-17-14-20(2,3)16-21(15-17,22-18-10-6-4-7-11-18)23-19-12-8-5-9-13-19/h4-13,17,22-23H,14-16H2,1-3H3.
What are the key properties of 3,3,5-trimethyl-1-N,1-N'-diphenylcyclohexane-1,1-diamine?
3,3,5-trimethyl-1-N,1-N'-diphenylcyclohexane-1,1-diamine has a molecular weight of 308.47 g/mol, XLogP of 5.75, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,5-trimethyl-1-N,1-N'-diphenylcyclohexane-1,1-diamine is sourced from PubChem (CID 142641903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).