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

C25H34N2O2 — CID 90335430

IUPAC3-[3-[(cyclopentylamino)methyl]phenoxy]-1-(3,4-dihydro-1H-isoquinolin-2-yl)butan-2-ol
SMILESCC(Oc1cccc(CNC2CCCC2)c1)C(O)CN1CCc2ccccc2C1
InChIInChI=1S/C25H34N2O2/c1-19(25(28)18-27-14-13-21-8-2-3-9-22(21)17-27)29-24-12-6-7-20(15-24)16-26-23-10-4-5-11-23/h2-3,6-9,12,15,19,23,25-26,28H,4-5,10-11,13-14,16-18H2,1H3
InChIKeyUPDMXWVAFZCNSF-UHFFFAOYSA-N
MW394.56 g/mol
LogP3.91
Rot. Bonds8

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

3-[3-[(cyclopentylamino)methyl]phenoxy]-1-(3,4-dihydro-1H-isoquinolin-2-yl)butan-2-ol (PubChem CID 90335430) has the molecular formula C25H34N2O2 and a molecular weight of 394.56 g/mol. Its IUPAC name is 3-[3-[(cyclopentylamino)methyl]phenoxy]-1-(3,4-dihydro-1H-isoquinolin-2-yl)butan-2-ol.

Molecular Properties

Compound Name3-[3-[(cyclopentylamino)methyl]phenoxy]-1-(3,4-dihydro-1H-isoquinolin-2-yl)butan-2-ol
PubChem CID90335430
Molecular FormulaC25H34N2O2
Molecular Weight394.56 g/mol
Exact Mass394.26
IUPAC Name3-[3-[(cyclopentylamino)methyl]phenoxy]-1-(3,4-dihydro-1H-isoquinolin-2-yl)butan-2-ol
SMILESCC(Oc1cccc(CNC2CCCC2)c1)C(O)CN1CCc2ccccc2C1
InChIInChI=1S/C25H34N2O2/c1-19(25(28)18-27-14-13-21-8-2-3-9-22(21)17-27)29-24-12-6-7-20(15-24)16-26-23-10-4-5-11-23/h2-3,6-9,12,15,19,23,25-26,28H,4-5,10-11,13-14,16-18H2,1H3
InChIKeyUPDMXWVAFZCNSF-UHFFFAOYSA-N
XLogP3.91
TPSA44.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.56
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Launch Full Analysis

Related Compounds

N-[[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropoxy]phenyl]methyl]cyclopentanamine
CID 166684581
1-[4-[(cyclopentylamino)methyl]phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
CID 45174990
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
N-[2-[[3-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]methylamino]ethyl]acetamide
CID 25292513
1-[3-[(cyclopentylamino)methyl]phenoxy]-3-[5-ethenyl-4-(methylideneamino)-3,6-dihydro-2H-pyridin-1-yl]propan-2-ol
CID 144986440
N-[(3-but-3-en-2-yloxyphenyl)methyl]cyclopropanamine
CID 62388606
(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[(2-phenoxyethylamino)methyl]phenoxy]propan-2-ol
CID 26406279
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(piperidin-1-ylmethyl)phenoxy]propan-2-ol
CID 72898065
methyl 1-[3-[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenoxy]-2-hydroxypropyl]piperidine-4-carboxylate
CID 45236545
2-[3-[(cyclohexylamino)methyl]phenoxy]acetic acid
CID 102535848
(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[(2-morpholin-4-ylethylamino)methyl]phenoxy]propan-2-ol
CID 29028407

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(cyclopentylamino)methyl]phenoxy]-1-(3,4-dihydro-1H-isoquinolin-2-yl)butan-2-ol?
The IUPAC name of 3-[3-[(cyclopentylamino)methyl]phenoxy]-1-(3,4-dihydro-1H-isoquinolin-2-yl)butan-2-ol (CID 90335430) is 3-[3-[(cyclopentylamino)methyl]phenoxy]-1-(3,4-dihydro-1H-isoquinolin-2-yl)butan-2-ol.
What is the SMILES notation for 3-[3-[(cyclopentylamino)methyl]phenoxy]-1-(3,4-dihydro-1H-isoquinolin-2-yl)butan-2-ol?
The canonical SMILES for 3-[3-[(cyclopentylamino)methyl]phenoxy]-1-(3,4-dihydro-1H-isoquinolin-2-yl)butan-2-ol is CC(Oc1cccc(CNC2CCCC2)c1)C(O)CN1CCc2ccccc2C1.
What is the InChIKey of 3-[3-[(cyclopentylamino)methyl]phenoxy]-1-(3,4-dihydro-1H-isoquinolin-2-yl)butan-2-ol?
The InChIKey is UPDMXWVAFZCNSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O2/c1-19(25(28)18-27-14-13-21-8-2-3-9-22(21)17-27)29-24-12-6-7-20(15-24)16-26-23-10-4-5-11-23/h2-3,6-9,12,15,19,23,25-26,28H,4-5,10-11,13-14,16-18H2,1H3.
What are the key properties of 3-[3-[(cyclopentylamino)methyl]phenoxy]-1-(3,4-dihydro-1H-isoquinolin-2-yl)butan-2-ol?
3-[3-[(cyclopentylamino)methyl]phenoxy]-1-(3,4-dihydro-1H-isoquinolin-2-yl)butan-2-ol has a molecular weight of 394.56 g/mol, XLogP of 3.91, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(cyclopentylamino)methyl]phenoxy]-1-(3,4-dihydro-1H-isoquinolin-2-yl)butan-2-ol is sourced from PubChem (CID 90335430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).