4-[(3R)-3-[[(3aS,4R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]amino]butyl]phenol

C18H27NO2 — CID 129446179

IUPAC4-[(3R)-3-[[(3aS,4R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]amino]butyl]phenol
SMILESC[C@H](CCc1ccc(O)cc1)N[C@@H]1CCC[C@H]2OCC[C@@H]12
InChIInChI=1S/C18H27NO2/c1-13(5-6-14-7-9-15(20)10-8-14)19-17-3-2-4-18-16(17)11-12-21-18/h7-10,13,16-20H,2-6,11-12H2,1H3/t13-,16+,17-,18-/m1/s1
InChIKeyODDRWAQINKKTBV-BVPBIZIASA-N
MW289.42 g/mol
LogP3.26
Rot. Bonds5

About 4-[(3R)-3-[[(3aS,4R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]amino]butyl]phenol

4-[(3R)-3-[[(3aS,4R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]amino]butyl]phenol (PubChem CID 129446179) has the molecular formula C18H27NO2 and a molecular weight of 289.42 g/mol. Its IUPAC name is 4-[(3R)-3-[[(3aS,4R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]amino]butyl]phenol.

Molecular Properties

Compound Name4-[(3R)-3-[[(3aS,4R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]amino]butyl]phenol
PubChem CID129446179
Molecular FormulaC18H27NO2
Molecular Weight289.42 g/mol
Exact Mass289.20
IUPAC Name4-[(3R)-3-[[(3aS,4R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]amino]butyl]phenol
SMILESC[C@H](CCc1ccc(O)cc1)N[C@@H]1CCC[C@H]2OCC[C@@H]12
InChIInChI=1S/C18H27NO2/c1-13(5-6-14-7-9-15(20)10-8-14)19-17-3-2-4-18-16(17)11-12-21-18/h7-10,13,16-20H,2-6,11-12H2,1H3/t13-,16+,17-,18-/m1/s1
InChIKeyODDRWAQINKKTBV-BVPBIZIASA-N
XLogP3.26
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-[(3R)-3-[[(3aS,4R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]amino]butyl]phenol with MolForge

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Related Compounds

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4-[3-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)butyl]phenol
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CID 65073310
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CID 82726102
4-[3-hydroxy-3-(oxan-2-yl)propyl]phenol
CID 57039358
4-[3-[(3-hydroxycyclohexyl)methylamino]butyl]phenol
CID 104862000
2-methylsulfanyl-N-(4-phenylbutan-2-yl)cyclopentan-1-amine
CID 113250285
4-[3-[(1-ethylcyclopropyl)methylamino]butyl]phenol
CID 104862215
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CID 115494316

Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-3-[[(3aS,4R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]amino]butyl]phenol?
The IUPAC name of 4-[(3R)-3-[[(3aS,4R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]amino]butyl]phenol (CID 129446179) is 4-[(3R)-3-[[(3aS,4R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]amino]butyl]phenol.
What is the SMILES notation for 4-[(3R)-3-[[(3aS,4R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]amino]butyl]phenol?
The canonical SMILES for 4-[(3R)-3-[[(3aS,4R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]amino]butyl]phenol is C[C@H](CCc1ccc(O)cc1)N[C@@H]1CCC[C@H]2OCC[C@@H]12.
What is the InChIKey of 4-[(3R)-3-[[(3aS,4R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]amino]butyl]phenol?
The InChIKey is ODDRWAQINKKTBV-BVPBIZIASA-N. The full InChI is InChI=1S/C18H27NO2/c1-13(5-6-14-7-9-15(20)10-8-14)19-17-3-2-4-18-16(17)11-12-21-18/h7-10,13,16-20H,2-6,11-12H2,1H3/t13-,16+,17-,18-/m1/s1.
What are the key properties of 4-[(3R)-3-[[(3aS,4R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]amino]butyl]phenol?
4-[(3R)-3-[[(3aS,4R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]amino]butyl]phenol has a molecular weight of 289.42 g/mol, XLogP of 3.26, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-3-[[(3aS,4R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]amino]butyl]phenol is sourced from PubChem (CID 129446179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).