N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)-4,5,6,7-tetrahydro-1-benzofuran-4-amine

C18H27NO — CID 63421890

IUPACN-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)-4,5,6,7-tetrahydro-1-benzofuran-4-amine
SMILESCC1(C)C2CCC1(C)C(NC1CCCc3occc31)C2
InChIInChI=1S/C18H27NO/c1-17(2)12-7-9-18(17,3)16(11-12)19-14-5-4-6-15-13(14)8-10-20-15/h8,10,12,14,16,19H,4-7,9,11H2,1-3H3
InChIKeyIXPBYSYMXJDPBZ-UHFFFAOYSA-N
MW273.42 g/mol
LogP4.46
Rot. Bonds2

About N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)-4,5,6,7-tetrahydro-1-benzofuran-4-amine

N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)-4,5,6,7-tetrahydro-1-benzofuran-4-amine (PubChem CID 63421890) has the molecular formula C18H27NO and a molecular weight of 273.42 g/mol. Its IUPAC name is N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)-4,5,6,7-tetrahydro-1-benzofuran-4-amine.

Molecular Properties

Compound NameN-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)-4,5,6,7-tetrahydro-1-benzofuran-4-amine
PubChem CID63421890
Molecular FormulaC18H27NO
Molecular Weight273.42 g/mol
Exact Mass273.21
IUPAC NameN-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)-4,5,6,7-tetrahydro-1-benzofuran-4-amine
SMILESCC1(C)C2CCC1(C)C(NC1CCCc3occc31)C2
InChIInChI=1S/C18H27NO/c1-17(2)12-7-9-18(17,3)16(11-12)19-14-5-4-6-15-13(14)8-10-20-15/h8,10,12,14,16,19H,4-7,9,11H2,1-3H3
InChIKeyIXPBYSYMXJDPBZ-UHFFFAOYSA-N
XLogP4.46
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.42
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)-4,5,6,7-tetrahydro-1-benzofuran-4-amine?
The IUPAC name of N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)-4,5,6,7-tetrahydro-1-benzofuran-4-amine (CID 63421890) is N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)-4,5,6,7-tetrahydro-1-benzofuran-4-amine.
What is the SMILES notation for N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)-4,5,6,7-tetrahydro-1-benzofuran-4-amine?
The canonical SMILES for N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)-4,5,6,7-tetrahydro-1-benzofuran-4-amine is CC1(C)C2CCC1(C)C(NC1CCCc3occc31)C2.
What is the InChIKey of N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)-4,5,6,7-tetrahydro-1-benzofuran-4-amine?
The InChIKey is IXPBYSYMXJDPBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO/c1-17(2)12-7-9-18(17,3)16(11-12)19-14-5-4-6-15-13(14)8-10-20-15/h8,10,12,14,16,19H,4-7,9,11H2,1-3H3.
What are the key properties of N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)-4,5,6,7-tetrahydro-1-benzofuran-4-amine?
N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)-4,5,6,7-tetrahydro-1-benzofuran-4-amine has a molecular weight of 273.42 g/mol, XLogP of 4.46, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)-4,5,6,7-tetrahydro-1-benzofuran-4-amine is sourced from PubChem (CID 63421890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).