1,3-dimethyl-4-(2,2,3-trimethylhexyl)cyclohepta-2,4,6-trien-1-amine

C18H31N — CID 145266138

IUPAC1,3-dimethyl-4-(2,2,3-trimethylhexyl)cyclohepta-2,4,6-trien-1-amine
SMILESCCCC(C)C(C)(C)CC1=CC=CC(C)(N)C=C1C
InChIInChI=1S/C18H31N/c1-7-9-15(3)17(4,5)13-16-10-8-11-18(6,19)12-14(16)2/h8,10-12,15H,7,9,13,19H2,1-6H3
InChIKeyBJTHUOUBPALIQB-UHFFFAOYSA-N
MW261.45 g/mol
LogP5.00
Rot. Bonds5

About 1,3-dimethyl-4-(2,2,3-trimethylhexyl)cyclohepta-2,4,6-trien-1-amine

1,3-dimethyl-4-(2,2,3-trimethylhexyl)cyclohepta-2,4,6-trien-1-amine (PubChem CID 145266138) has the molecular formula C18H31N and a molecular weight of 261.45 g/mol. Its IUPAC name is 1,3-dimethyl-4-(2,2,3-trimethylhexyl)cyclohepta-2,4,6-trien-1-amine.

Molecular Properties

Compound Name1,3-dimethyl-4-(2,2,3-trimethylhexyl)cyclohepta-2,4,6-trien-1-amine
PubChem CID145266138
Molecular FormulaC18H31N
Molecular Weight261.45 g/mol
Exact Mass261.25
IUPAC Name1,3-dimethyl-4-(2,2,3-trimethylhexyl)cyclohepta-2,4,6-trien-1-amine
SMILESCCCC(C)C(C)(C)CC1=CC=CC(C)(N)C=C1C
InChIInChI=1S/C18H31N/c1-7-9-15(3)17(4,5)13-16-10-8-11-18(6,19)12-14(16)2/h8,10-12,15H,7,9,13,19H2,1-6H3
InChIKeyBJTHUOUBPALIQB-UHFFFAOYSA-N
XLogP5.00
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.45
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-4-(2,2,3-trimethylhexyl)cyclohepta-2,4,6-trien-1-amine?
The IUPAC name of 1,3-dimethyl-4-(2,2,3-trimethylhexyl)cyclohepta-2,4,6-trien-1-amine (CID 145266138) is 1,3-dimethyl-4-(2,2,3-trimethylhexyl)cyclohepta-2,4,6-trien-1-amine.
What is the SMILES notation for 1,3-dimethyl-4-(2,2,3-trimethylhexyl)cyclohepta-2,4,6-trien-1-amine?
The canonical SMILES for 1,3-dimethyl-4-(2,2,3-trimethylhexyl)cyclohepta-2,4,6-trien-1-amine is CCCC(C)C(C)(C)CC1=CC=CC(C)(N)C=C1C.
What is the InChIKey of 1,3-dimethyl-4-(2,2,3-trimethylhexyl)cyclohepta-2,4,6-trien-1-amine?
The InChIKey is BJTHUOUBPALIQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N/c1-7-9-15(3)17(4,5)13-16-10-8-11-18(6,19)12-14(16)2/h8,10-12,15H,7,9,13,19H2,1-6H3.
What are the key properties of 1,3-dimethyl-4-(2,2,3-trimethylhexyl)cyclohepta-2,4,6-trien-1-amine?
1,3-dimethyl-4-(2,2,3-trimethylhexyl)cyclohepta-2,4,6-trien-1-amine has a molecular weight of 261.45 g/mol, XLogP of 5.00, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-4-(2,2,3-trimethylhexyl)cyclohepta-2,4,6-trien-1-amine is sourced from PubChem (CID 145266138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).