N-ethyl-N,7,8-trimethyl-3-(2-methylbutan-2-yl)bicyclo[4.1.1]octa-2,4-dien-2-amine

C18H31N — CID 71120004

IUPACN-ethyl-N,7,8-trimethyl-3-(2-methylbutan-2-yl)bicyclo[4.1.1]octa-2,4-dien-2-amine
SMILESCCN(C)C1=C(C(C)(C)CC)C=CC2C(C)C1C2C
InChIInChI=1S/C18H31N/c1-8-18(5,6)15-11-10-14-12(3)16(13(14)4)17(15)19(7)9-2/h10-14,16H,8-9H2,1-7H3
InChIKeySTWZLJDJHUHOLF-UHFFFAOYSA-N
MW261.45 g/mol
LogP4.72
Rot. Bonds4

About N-ethyl-N,7,8-trimethyl-3-(2-methylbutan-2-yl)bicyclo[4.1.1]octa-2,4-dien-2-amine

N-ethyl-N,7,8-trimethyl-3-(2-methylbutan-2-yl)bicyclo[4.1.1]octa-2,4-dien-2-amine (PubChem CID 71120004) has the molecular formula C18H31N and a molecular weight of 261.45 g/mol. Its IUPAC name is N-ethyl-N,7,8-trimethyl-3-(2-methylbutan-2-yl)bicyclo[4.1.1]octa-2,4-dien-2-amine.

Molecular Properties

Compound NameN-ethyl-N,7,8-trimethyl-3-(2-methylbutan-2-yl)bicyclo[4.1.1]octa-2,4-dien-2-amine
PubChem CID71120004
Molecular FormulaC18H31N
Molecular Weight261.45 g/mol
Exact Mass261.25
IUPAC NameN-ethyl-N,7,8-trimethyl-3-(2-methylbutan-2-yl)bicyclo[4.1.1]octa-2,4-dien-2-amine
SMILESCCN(C)C1=C(C(C)(C)CC)C=CC2C(C)C1C2C
InChIInChI=1S/C18H31N/c1-8-18(5,6)15-11-10-14-12(3)16(13(14)4)17(15)19(7)9-2/h10-14,16H,8-9H2,1-7H3
InChIKeySTWZLJDJHUHOLF-UHFFFAOYSA-N
XLogP4.72
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.45
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-N,7,8-trimethyl-3-(2-methylbutan-2-yl)bicyclo[4.1.1]octa-2,4-dien-2-amine?
The IUPAC name of N-ethyl-N,7,8-trimethyl-3-(2-methylbutan-2-yl)bicyclo[4.1.1]octa-2,4-dien-2-amine (CID 71120004) is N-ethyl-N,7,8-trimethyl-3-(2-methylbutan-2-yl)bicyclo[4.1.1]octa-2,4-dien-2-amine.
What is the SMILES notation for N-ethyl-N,7,8-trimethyl-3-(2-methylbutan-2-yl)bicyclo[4.1.1]octa-2,4-dien-2-amine?
The canonical SMILES for N-ethyl-N,7,8-trimethyl-3-(2-methylbutan-2-yl)bicyclo[4.1.1]octa-2,4-dien-2-amine is CCN(C)C1=C(C(C)(C)CC)C=CC2C(C)C1C2C.
What is the InChIKey of N-ethyl-N,7,8-trimethyl-3-(2-methylbutan-2-yl)bicyclo[4.1.1]octa-2,4-dien-2-amine?
The InChIKey is STWZLJDJHUHOLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N/c1-8-18(5,6)15-11-10-14-12(3)16(13(14)4)17(15)19(7)9-2/h10-14,16H,8-9H2,1-7H3.
What are the key properties of N-ethyl-N,7,8-trimethyl-3-(2-methylbutan-2-yl)bicyclo[4.1.1]octa-2,4-dien-2-amine?
N-ethyl-N,7,8-trimethyl-3-(2-methylbutan-2-yl)bicyclo[4.1.1]octa-2,4-dien-2-amine has a molecular weight of 261.45 g/mol, XLogP of 4.72, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N,7,8-trimethyl-3-(2-methylbutan-2-yl)bicyclo[4.1.1]octa-2,4-dien-2-amine is sourced from PubChem (CID 71120004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).