2-N-tert-butyl-4-methylcyclohepta-2,4,6-triene-1,2-diamine

C12H20N2 — CID 134239626

IUPAC2-N-tert-butyl-4-methylcyclohepta-2,4,6-triene-1,2-diamine
SMILESCC1=CC=CC(N)C(NC(C)(C)C)=C1
InChIInChI=1S/C12H20N2/c1-9-6-5-7-10(13)11(8-9)14-12(2,3)4/h5-8,10,14H,13H2,1-4H3
InChIKeyRLTDZQFRQIEVDF-UHFFFAOYSA-N
MW192.31 g/mol
LogP2.10
Rot. Bonds1

About 2-N-tert-butyl-4-methylcyclohepta-2,4,6-triene-1,2-diamine

2-N-tert-butyl-4-methylcyclohepta-2,4,6-triene-1,2-diamine (PubChem CID 134239626) has the molecular formula C12H20N2 and a molecular weight of 192.31 g/mol. Its IUPAC name is 2-N-tert-butyl-4-methylcyclohepta-2,4,6-triene-1,2-diamine.

Molecular Properties

Compound Name2-N-tert-butyl-4-methylcyclohepta-2,4,6-triene-1,2-diamine
PubChem CID134239626
Molecular FormulaC12H20N2
Molecular Weight192.31 g/mol
Exact Mass192.16
IUPAC Name2-N-tert-butyl-4-methylcyclohepta-2,4,6-triene-1,2-diamine
SMILESCC1=CC=CC(N)C(NC(C)(C)C)=C1
InChIInChI=1S/C12H20N2/c1-9-6-5-7-10(13)11(8-9)14-12(2,3)4/h5-8,10,14H,13H2,1-4H3
InChIKeyRLTDZQFRQIEVDF-UHFFFAOYSA-N
XLogP2.10
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.31
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-N-tert-butyl-4-methylcyclohepta-2,4,6-triene-1,2-diamine?
The IUPAC name of 2-N-tert-butyl-4-methylcyclohepta-2,4,6-triene-1,2-diamine (CID 134239626) is 2-N-tert-butyl-4-methylcyclohepta-2,4,6-triene-1,2-diamine.
What is the SMILES notation for 2-N-tert-butyl-4-methylcyclohepta-2,4,6-triene-1,2-diamine?
The canonical SMILES for 2-N-tert-butyl-4-methylcyclohepta-2,4,6-triene-1,2-diamine is CC1=CC=CC(N)C(NC(C)(C)C)=C1.
What is the InChIKey of 2-N-tert-butyl-4-methylcyclohepta-2,4,6-triene-1,2-diamine?
The InChIKey is RLTDZQFRQIEVDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2/c1-9-6-5-7-10(13)11(8-9)14-12(2,3)4/h5-8,10,14H,13H2,1-4H3.
What are the key properties of 2-N-tert-butyl-4-methylcyclohepta-2,4,6-triene-1,2-diamine?
2-N-tert-butyl-4-methylcyclohepta-2,4,6-triene-1,2-diamine has a molecular weight of 192.31 g/mol, XLogP of 2.10, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-tert-butyl-4-methylcyclohepta-2,4,6-triene-1,2-diamine is sourced from PubChem (CID 134239626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).