1-[4-(4,5,6,7-tetrahydro-1-benzofuran-2-yl)phenoxy]-3-(1,2,3,4-tetrahydronaphthalen-2-ylamino)propan-2-ol;hydrochloride

C27H32ClNO3 — CID 14750973

IUPAC1-[4-(4,5,6,7-tetrahydro-1-benzofuran-2-yl)phenoxy]-3-(1,2,3,4-tetrahydronaphthalen-2-ylamino)propan-2-ol;hydrochloride
SMILESCl.OC(CNC1CCc2ccccc2C1)COc1ccc(-c2cc3c(o2)CCCC3)cc1
InChIInChI=1S/C27H31NO3.ClH/c29-24(17-28-23-12-9-19-5-1-2-6-21(19)15-23)18-30-25-13-10-20(11-14-25)27-16-22-7-3-4-8-26(22)31-27;/h1-2,5-6,10-11,13-14,16,23-24,28-29H,3-4,7-9,12,15,17-18H2;1H
InChIKeyARYQWIMPDBTNNR-UHFFFAOYSA-N
MW454.01 g/mol
LogP5.13
Rot. Bonds7

About 1-[4-(4,5,6,7-tetrahydro-1-benzofuran-2-yl)phenoxy]-3-(1,2,3,4-tetrahydronaphthalen-2-ylamino)propan-2-ol;hydrochloride

1-[4-(4,5,6,7-tetrahydro-1-benzofuran-2-yl)phenoxy]-3-(1,2,3,4-tetrahydronaphthalen-2-ylamino)propan-2-ol;hydrochloride (PubChem CID 14750973) has the molecular formula C27H32ClNO3 and a molecular weight of 454.01 g/mol. Its IUPAC name is 1-[4-(4,5,6,7-tetrahydro-1-benzofuran-2-yl)phenoxy]-3-(1,2,3,4-tetrahydronaphthalen-2-ylamino)propan-2-ol;hydrochloride.

Molecular Properties

Compound Name1-[4-(4,5,6,7-tetrahydro-1-benzofuran-2-yl)phenoxy]-3-(1,2,3,4-tetrahydronaphthalen-2-ylamino)propan-2-ol;hydrochloride
PubChem CID14750973
Molecular FormulaC27H32ClNO3
Molecular Weight454.01 g/mol
Exact Mass453.21
IUPAC Name1-[4-(4,5,6,7-tetrahydro-1-benzofuran-2-yl)phenoxy]-3-(1,2,3,4-tetrahydronaphthalen-2-ylamino)propan-2-ol;hydrochloride
SMILESCl.OC(CNC1CCc2ccccc2C1)COc1ccc(-c2cc3c(o2)CCCC3)cc1
InChIInChI=1S/C27H31NO3.ClH/c29-24(17-28-23-12-9-19-5-1-2-6-21(19)15-23)18-30-25-13-10-20(11-14-25)27-16-22-7-3-4-8-26(22)31-27;/h1-2,5-6,10-11,13-14,16,23-24,28-29H,3-4,7-9,12,15,17-18H2;1H
InChIKeyARYQWIMPDBTNNR-UHFFFAOYSA-N
XLogP5.13
TPSA54.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.01
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[4-(4,5,6,7-tetrahydro-1-benzofuran-2-yl)phenoxy]-3-(1,2,3,4-tetrahydronaphthalen-2-ylamino)propan-2-ol;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4,5,6,7-tetrahydro-1-benzofuran-2-yl)phenoxy]-3-(1,2,3,4-tetrahydronaphthalen-2-ylamino)propan-2-ol;hydrochloride?
The IUPAC name of 1-[4-(4,5,6,7-tetrahydro-1-benzofuran-2-yl)phenoxy]-3-(1,2,3,4-tetrahydronaphthalen-2-ylamino)propan-2-ol;hydrochloride (CID 14750973) is 1-[4-(4,5,6,7-tetrahydro-1-benzofuran-2-yl)phenoxy]-3-(1,2,3,4-tetrahydronaphthalen-2-ylamino)propan-2-ol;hydrochloride.
What is the SMILES notation for 1-[4-(4,5,6,7-tetrahydro-1-benzofuran-2-yl)phenoxy]-3-(1,2,3,4-tetrahydronaphthalen-2-ylamino)propan-2-ol;hydrochloride?
The canonical SMILES for 1-[4-(4,5,6,7-tetrahydro-1-benzofuran-2-yl)phenoxy]-3-(1,2,3,4-tetrahydronaphthalen-2-ylamino)propan-2-ol;hydrochloride is Cl.OC(CNC1CCc2ccccc2C1)COc1ccc(-c2cc3c(o2)CCCC3)cc1.
What is the InChIKey of 1-[4-(4,5,6,7-tetrahydro-1-benzofuran-2-yl)phenoxy]-3-(1,2,3,4-tetrahydronaphthalen-2-ylamino)propan-2-ol;hydrochloride?
The InChIKey is ARYQWIMPDBTNNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31NO3.ClH/c29-24(17-28-23-12-9-19-5-1-2-6-21(19)15-23)18-30-25-13-10-20(11-14-25)27-16-22-7-3-4-8-26(22)31-27;/h1-2,5-6,10-11,13-14,16,23-24,28-29H,3-4,7-9,12,15,17-18H2;1H.
What are the key properties of 1-[4-(4,5,6,7-tetrahydro-1-benzofuran-2-yl)phenoxy]-3-(1,2,3,4-tetrahydronaphthalen-2-ylamino)propan-2-ol;hydrochloride?
1-[4-(4,5,6,7-tetrahydro-1-benzofuran-2-yl)phenoxy]-3-(1,2,3,4-tetrahydronaphthalen-2-ylamino)propan-2-ol;hydrochloride has a molecular weight of 454.01 g/mol, XLogP of 5.13, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4,5,6,7-tetrahydro-1-benzofuran-2-yl)phenoxy]-3-(1,2,3,4-tetrahydronaphthalen-2-ylamino)propan-2-ol;hydrochloride is sourced from PubChem (CID 14750973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).