1,5-ditert-butyl-3-methylcyclohexa-3,5-diene-1,2-diamine

C15H28N2 — CID 67805187

IUPAC1,5-ditert-butyl-3-methylcyclohexa-3,5-diene-1,2-diamine
SMILESCC1=CC(C(C)(C)C)=CC(N)(C(C)(C)C)C1N
InChIInChI=1S/C15H28N2/c1-10-8-11(13(2,3)4)9-15(17,12(10)16)14(5,6)7/h8-9,12H,16-17H2,1-7H3
InChIKeyPQAVPDGIJLIWCR-UHFFFAOYSA-N
MW236.40 g/mol
LogP2.99
Rot. Bonds

About 1,5-ditert-butyl-3-methylcyclohexa-3,5-diene-1,2-diamine

1,5-ditert-butyl-3-methylcyclohexa-3,5-diene-1,2-diamine (PubChem CID 67805187) has the molecular formula C15H28N2 and a molecular weight of 236.40 g/mol. Its IUPAC name is 1,5-ditert-butyl-3-methylcyclohexa-3,5-diene-1,2-diamine.

Molecular Properties

Compound Name1,5-ditert-butyl-3-methylcyclohexa-3,5-diene-1,2-diamine
PubChem CID67805187
Molecular FormulaC15H28N2
Molecular Weight236.40 g/mol
Exact Mass236.23
IUPAC Name1,5-ditert-butyl-3-methylcyclohexa-3,5-diene-1,2-diamine
SMILESCC1=CC(C(C)(C)C)=CC(N)(C(C)(C)C)C1N
InChIInChI=1S/C15H28N2/c1-10-8-11(13(2,3)4)9-15(17,12(10)16)14(5,6)7/h8-9,12H,16-17H2,1-7H3
InChIKeyPQAVPDGIJLIWCR-UHFFFAOYSA-N
XLogP2.99
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.40
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,5-ditert-butyl-3-methylcyclohexa-3,5-diene-1,2-diamine?
The IUPAC name of 1,5-ditert-butyl-3-methylcyclohexa-3,5-diene-1,2-diamine (CID 67805187) is 1,5-ditert-butyl-3-methylcyclohexa-3,5-diene-1,2-diamine.
What is the SMILES notation for 1,5-ditert-butyl-3-methylcyclohexa-3,5-diene-1,2-diamine?
The canonical SMILES for 1,5-ditert-butyl-3-methylcyclohexa-3,5-diene-1,2-diamine is CC1=CC(C(C)(C)C)=CC(N)(C(C)(C)C)C1N.
What is the InChIKey of 1,5-ditert-butyl-3-methylcyclohexa-3,5-diene-1,2-diamine?
The InChIKey is PQAVPDGIJLIWCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2/c1-10-8-11(13(2,3)4)9-15(17,12(10)16)14(5,6)7/h8-9,12H,16-17H2,1-7H3.
What are the key properties of 1,5-ditert-butyl-3-methylcyclohexa-3,5-diene-1,2-diamine?
1,5-ditert-butyl-3-methylcyclohexa-3,5-diene-1,2-diamine has a molecular weight of 236.40 g/mol, XLogP of 2.99, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-ditert-butyl-3-methylcyclohexa-3,5-diene-1,2-diamine is sourced from PubChem (CID 67805187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).