N-(2,4,4-trimethylcyclohexyl)-4,5,6,7-tetrahydro-1-benzofuran-4-amine

C17H27NO — CID 81321574

IUPACN-(2,4,4-trimethylcyclohexyl)-4,5,6,7-tetrahydro-1-benzofuran-4-amine
SMILESCC1CC(C)(C)CCC1NC1CCCc2occc21
InChIInChI=1S/C17H27NO/c1-12-11-17(2,3)9-7-14(12)18-15-5-4-6-16-13(15)8-10-19-16/h8,10,12,14-15,18H,4-7,9,11H2,1-3H3
InChIKeyWMMBYFLUYIIZIF-UHFFFAOYSA-N
MW261.41 g/mol
LogP4.46
Rot. Bonds2

About N-(2,4,4-trimethylcyclohexyl)-4,5,6,7-tetrahydro-1-benzofuran-4-amine

N-(2,4,4-trimethylcyclohexyl)-4,5,6,7-tetrahydro-1-benzofuran-4-amine (PubChem CID 81321574) has the molecular formula C17H27NO and a molecular weight of 261.41 g/mol. Its IUPAC name is N-(2,4,4-trimethylcyclohexyl)-4,5,6,7-tetrahydro-1-benzofuran-4-amine.

Molecular Properties

Compound NameN-(2,4,4-trimethylcyclohexyl)-4,5,6,7-tetrahydro-1-benzofuran-4-amine
PubChem CID81321574
Molecular FormulaC17H27NO
Molecular Weight261.41 g/mol
Exact Mass261.21
IUPAC NameN-(2,4,4-trimethylcyclohexyl)-4,5,6,7-tetrahydro-1-benzofuran-4-amine
SMILESCC1CC(C)(C)CCC1NC1CCCc2occc21
InChIInChI=1S/C17H27NO/c1-12-11-17(2,3)9-7-14(12)18-15-5-4-6-16-13(15)8-10-19-16/h8,10,12,14-15,18H,4-7,9,11H2,1-3H3
InChIKeyWMMBYFLUYIIZIF-UHFFFAOYSA-N
XLogP4.46
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.41
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-(2,4,4-trimethylcyclohexyl)-4,5,6,7-tetrahydro-1-benzofuran-4-amine?
The IUPAC name of N-(2,4,4-trimethylcyclohexyl)-4,5,6,7-tetrahydro-1-benzofuran-4-amine (CID 81321574) is N-(2,4,4-trimethylcyclohexyl)-4,5,6,7-tetrahydro-1-benzofuran-4-amine.
What is the SMILES notation for N-(2,4,4-trimethylcyclohexyl)-4,5,6,7-tetrahydro-1-benzofuran-4-amine?
The canonical SMILES for N-(2,4,4-trimethylcyclohexyl)-4,5,6,7-tetrahydro-1-benzofuran-4-amine is CC1CC(C)(C)CCC1NC1CCCc2occc21.
What is the InChIKey of N-(2,4,4-trimethylcyclohexyl)-4,5,6,7-tetrahydro-1-benzofuran-4-amine?
The InChIKey is WMMBYFLUYIIZIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO/c1-12-11-17(2,3)9-7-14(12)18-15-5-4-6-16-13(15)8-10-19-16/h8,10,12,14-15,18H,4-7,9,11H2,1-3H3.
What are the key properties of N-(2,4,4-trimethylcyclohexyl)-4,5,6,7-tetrahydro-1-benzofuran-4-amine?
N-(2,4,4-trimethylcyclohexyl)-4,5,6,7-tetrahydro-1-benzofuran-4-amine has a molecular weight of 261.41 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-(2,4,4-trimethylcyclohexyl)-4,5,6,7-tetrahydro-1-benzofuran-4-amine is sourced from PubChem (CID 81321574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).