1-[4-[(cyclopentylamino)methyl]phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol

C24H32N2O2 — CID 45174990

IUPAC1-[4-[(cyclopentylamino)methyl]phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
SMILESOC(COc1ccc(CNC2CCCC2)cc1)CN1CCc2ccccc2C1
InChIInChI=1S/C24H32N2O2/c27-23(17-26-14-13-20-5-1-2-6-21(20)16-26)18-28-24-11-9-19(10-12-24)15-25-22-7-3-4-8-22/h1-2,5-6,9-12,22-23,25,27H,3-4,7-8,13-18H2
InChIKeyZQXFYNQSSRJUNK-UHFFFAOYSA-N
MW380.53 g/mol
LogP3.52
Rot. Bonds8

About 1-[4-[(cyclopentylamino)methyl]phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol

1-[4-[(cyclopentylamino)methyl]phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol (PubChem CID 45174990) has the molecular formula C24H32N2O2 and a molecular weight of 380.53 g/mol. Its IUPAC name is 1-[4-[(cyclopentylamino)methyl]phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol.

Molecular Properties

Compound Name1-[4-[(cyclopentylamino)methyl]phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
PubChem CID45174990
Molecular FormulaC24H32N2O2
Molecular Weight380.53 g/mol
Exact Mass380.25
IUPAC Name1-[4-[(cyclopentylamino)methyl]phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
SMILESOC(COc1ccc(CNC2CCCC2)cc1)CN1CCc2ccccc2C1
InChIInChI=1S/C24H32N2O2/c27-23(17-26-14-13-20-5-1-2-6-21(20)16-26)18-28-24-11-9-19(10-12-24)15-25-22-7-3-4-8-22/h1-2,5-6,9-12,22-23,25,27H,3-4,7-8,13-18H2
InChIKeyZQXFYNQSSRJUNK-UHFFFAOYSA-N
XLogP3.52
TPSA44.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.53
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[4-[(cyclopentylamino)methyl]phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol with MolForge

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Related Compounds

1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-ethylphenoxy)propan-2-ol
CID 4084169
(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-ethoxyphenoxy)propan-2-ol
CID 2381176
N-[[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropoxy]phenyl]methyl]cyclopentanamine
CID 166684581
(2R)-1-(2,3-dihydro-1H-inden-5-yloxy)-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
CID 762913
1-[3-[(cyclopentylamino)methyl]phenoxy]-3-(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
CID 90335442
1-[3-[(benzylamino)methyl]phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
CID 45239451
3-[3-[(cyclopentylamino)methyl]phenoxy]-1-(3,4-dihydro-1H-isoquinolin-2-yl)butan-2-ol
CID 90335430
1-(cyclopropylamino)-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
CID 43165764
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-nitrophenoxy)propan-2-ol
CID 3731246
4-[[4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]methyl]piperazin-2-one
CID 45179310
1-(4-chloro-3-methylphenoxy)-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;hydrochloride
CID 2944905
(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[(2-phenoxyethylamino)methyl]phenoxy]propan-2-ol
CID 26406279

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(cyclopentylamino)methyl]phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol?
The IUPAC name of 1-[4-[(cyclopentylamino)methyl]phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol (CID 45174990) is 1-[4-[(cyclopentylamino)methyl]phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol.
What is the SMILES notation for 1-[4-[(cyclopentylamino)methyl]phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol?
The canonical SMILES for 1-[4-[(cyclopentylamino)methyl]phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol is OC(COc1ccc(CNC2CCCC2)cc1)CN1CCc2ccccc2C1.
What is the InChIKey of 1-[4-[(cyclopentylamino)methyl]phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol?
The InChIKey is ZQXFYNQSSRJUNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O2/c27-23(17-26-14-13-20-5-1-2-6-21(20)16-26)18-28-24-11-9-19(10-12-24)15-25-22-7-3-4-8-22/h1-2,5-6,9-12,22-23,25,27H,3-4,7-8,13-18H2.
What are the key properties of 1-[4-[(cyclopentylamino)methyl]phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol?
1-[4-[(cyclopentylamino)methyl]phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol has a molecular weight of 380.53 g/mol, XLogP of 3.52, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(cyclopentylamino)methyl]phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol is sourced from PubChem (CID 45174990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).