2-[(4aR)-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-3-yl]cyclohexan-1-amine

C18H31NO — CID 121356807

IUPAC2-[(4aR)-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-3-yl]cyclohexan-1-amine
SMILESNC1CCCCC1C1CCC2C3CCCCC3O[C@@H]2C1
InChIInChI=1S/C18H31NO/c19-16-7-3-1-5-13(16)12-9-10-15-14-6-2-4-8-17(14)20-18(15)11-12/h12-18H,1-11,19H2/t12?,13?,14?,15?,16?,17?,18-/m1/s1
InChIKeyUUQVOMJCSFROTA-YIRPQJDUSA-N
MW277.45 g/mol
LogP3.88
Rot. Bonds1

About 2-[(4aR)-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-3-yl]cyclohexan-1-amine

2-[(4aR)-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-3-yl]cyclohexan-1-amine (PubChem CID 121356807) has the molecular formula C18H31NO and a molecular weight of 277.45 g/mol. Its IUPAC name is 2-[(4aR)-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-3-yl]cyclohexan-1-amine.

Molecular Properties

Compound Name2-[(4aR)-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-3-yl]cyclohexan-1-amine
PubChem CID121356807
Molecular FormulaC18H31NO
Molecular Weight277.45 g/mol
Exact Mass277.24
IUPAC Name2-[(4aR)-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-3-yl]cyclohexan-1-amine
SMILESNC1CCCCC1C1CCC2C3CCCCC3O[C@@H]2C1
InChIInChI=1S/C18H31NO/c19-16-7-3-1-5-13(16)12-9-10-15-14-6-2-4-8-17(14)20-18(15)11-12/h12-18H,1-11,19H2/t12?,13?,14?,15?,16?,17?,18-/m1/s1
InChIKeyUUQVOMJCSFROTA-YIRPQJDUSA-N
XLogP3.88
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.45
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(4aR)-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-3-yl]cyclohexan-1-amine?
The IUPAC name of 2-[(4aR)-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-3-yl]cyclohexan-1-amine (CID 121356807) is 2-[(4aR)-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-3-yl]cyclohexan-1-amine.
What is the SMILES notation for 2-[(4aR)-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-3-yl]cyclohexan-1-amine?
The canonical SMILES for 2-[(4aR)-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-3-yl]cyclohexan-1-amine is NC1CCCCC1C1CCC2C3CCCCC3O[C@@H]2C1.
What is the InChIKey of 2-[(4aR)-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-3-yl]cyclohexan-1-amine?
The InChIKey is UUQVOMJCSFROTA-YIRPQJDUSA-N. The full InChI is InChI=1S/C18H31NO/c19-16-7-3-1-5-13(16)12-9-10-15-14-6-2-4-8-17(14)20-18(15)11-12/h12-18H,1-11,19H2/t12?,13?,14?,15?,16?,17?,18-/m1/s1.
What are the key properties of 2-[(4aR)-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-3-yl]cyclohexan-1-amine?
2-[(4aR)-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-3-yl]cyclohexan-1-amine has a molecular weight of 277.45 g/mol, XLogP of 3.88, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4aR)-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-3-yl]cyclohexan-1-amine is sourced from PubChem (CID 121356807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).