N,N'-bis(2,6-ditert-butylcyclohexyl)ethane-1,2-diamine

C30H60N2 — CID 22251717

IUPACN,N'-bis(2,6-ditert-butylcyclohexyl)ethane-1,2-diamine
SMILESCC(C)(C)C1CCCC(C(C)(C)C)C1NCCNC1C(C(C)(C)C)CCCC1C(C)(C)C
InChIInChI=1S/C30H60N2/c1-27(2,3)21-15-13-16-22(28(4,5)6)25(21)31-19-20-32-26-23(29(7,8)9)17-14-18-24(26)30(10,11)12/h21-26,31-32H,13-20H2,1-12H3
InChIKeyNPODCRPFAOIEOP-UHFFFAOYSA-N
MW448.82 g/mol
LogP7.92
Rot. Bonds5

About N,N'-bis(2,6-ditert-butylcyclohexyl)ethane-1,2-diamine

N,N'-bis(2,6-ditert-butylcyclohexyl)ethane-1,2-diamine (PubChem CID 22251717) has the molecular formula C30H60N2 and a molecular weight of 448.82 g/mol. Its IUPAC name is N,N'-bis(2,6-ditert-butylcyclohexyl)ethane-1,2-diamine.

Molecular Properties

Compound NameN,N'-bis(2,6-ditert-butylcyclohexyl)ethane-1,2-diamine
PubChem CID22251717
Molecular FormulaC30H60N2
Molecular Weight448.82 g/mol
Exact Mass448.48
IUPAC NameN,N'-bis(2,6-ditert-butylcyclohexyl)ethane-1,2-diamine
SMILESCC(C)(C)C1CCCC(C(C)(C)C)C1NCCNC1C(C(C)(C)C)CCCC1C(C)(C)C
InChIInChI=1S/C30H60N2/c1-27(2,3)21-15-13-16-22(28(4,5)6)25(21)31-19-20-32-26-23(29(7,8)9)17-14-18-24(26)30(10,11)12/h21-26,31-32H,13-20H2,1-12H3
InChIKeyNPODCRPFAOIEOP-UHFFFAOYSA-N
XLogP7.92
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.82
LogP ≤ 57.92
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,N'-bis(2,6-ditert-butylcyclohexyl)ethane-1,2-diamine?
The IUPAC name of N,N'-bis(2,6-ditert-butylcyclohexyl)ethane-1,2-diamine (CID 22251717) is N,N'-bis(2,6-ditert-butylcyclohexyl)ethane-1,2-diamine.
What is the SMILES notation for N,N'-bis(2,6-ditert-butylcyclohexyl)ethane-1,2-diamine?
The canonical SMILES for N,N'-bis(2,6-ditert-butylcyclohexyl)ethane-1,2-diamine is CC(C)(C)C1CCCC(C(C)(C)C)C1NCCNC1C(C(C)(C)C)CCCC1C(C)(C)C.
What is the InChIKey of N,N'-bis(2,6-ditert-butylcyclohexyl)ethane-1,2-diamine?
The InChIKey is NPODCRPFAOIEOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H60N2/c1-27(2,3)21-15-13-16-22(28(4,5)6)25(21)31-19-20-32-26-23(29(7,8)9)17-14-18-24(26)30(10,11)12/h21-26,31-32H,13-20H2,1-12H3.
What are the key properties of N,N'-bis(2,6-ditert-butylcyclohexyl)ethane-1,2-diamine?
N,N'-bis(2,6-ditert-butylcyclohexyl)ethane-1,2-diamine has a molecular weight of 448.82 g/mol, XLogP of 7.92, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis(2,6-ditert-butylcyclohexyl)ethane-1,2-diamine is sourced from PubChem (CID 22251717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).