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

C16H25N3O — CID 175834999

IUPAC1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperazin-1-yl]propan-2-ol
SMILESCC(O)CN1CCN(N2CCc3ccccc3C2)CC1
InChIInChI=1S/C16H25N3O/c1-14(20)12-17-8-10-18(11-9-17)19-7-6-15-4-2-3-5-16(15)13-19/h2-5,14,20H,6-13H2,1H3
InChIKeyNBEJZDOTBHIBOH-UHFFFAOYSA-N
MW275.40 g/mol
LogP0.96
Rot. Bonds3

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

1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperazin-1-yl]propan-2-ol (PubChem CID 175834999) has the molecular formula C16H25N3O and a molecular weight of 275.40 g/mol. Its IUPAC name is 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperazin-1-yl]propan-2-ol.

Molecular Properties

Compound Name1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperazin-1-yl]propan-2-ol
PubChem CID175834999
Molecular FormulaC16H25N3O
Molecular Weight275.40 g/mol
Exact Mass275.20
IUPAC Name1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperazin-1-yl]propan-2-ol
SMILESCC(O)CN1CCN(N2CCc3ccccc3C2)CC1
InChIInChI=1S/C16H25N3O/c1-14(20)12-17-8-10-18(11-9-17)19-7-6-15-4-2-3-5-16(15)13-19/h2-5,14,20H,6-13H2,1H3
InChIKeyNBEJZDOTBHIBOH-UHFFFAOYSA-N
XLogP0.96
TPSA29.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.40
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
CID 39238520
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]ethanone
CID 95610855
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[4-(2-hydroxypropyl)-3-methylpiperazin-1-yl]propan-2-ol
CID 56802797
1-[4,7-bis(2-hydroxypropyl)-1,4,7-triazonan-1-yl]propan-2-ol
CID 4961557
(2S)-1-[4,7-bis[(2S)-2-hydroxypropyl]-1,4,7-triazonan-1-yl]propan-2-ol
CID 10935575
2-methyl-3-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)propan-1-ol
CID 115873112
3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropanamide
CID 82079357
(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropanoic acid
CID 93107764
iron(3+);(2S)-1-[4,7,10-tris[(2S)-2-hydroxypropyl]-1,4,7,10-tetrazacyclododec-1-yl]propan-2-ol
CID 164850270
(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropanenitrile
CID 39161361
4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dimethylbutan-1-amine
CID 142598065
[(1R)-2,3-dihydro-1H-inden-1-yl]-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]methanone
CID 95607316

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperazin-1-yl]propan-2-ol?
The IUPAC name of 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperazin-1-yl]propan-2-ol (CID 175834999) is 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperazin-1-yl]propan-2-ol.
What is the SMILES notation for 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperazin-1-yl]propan-2-ol?
The canonical SMILES for 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperazin-1-yl]propan-2-ol is CC(O)CN1CCN(N2CCc3ccccc3C2)CC1.
What is the InChIKey of 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperazin-1-yl]propan-2-ol?
The InChIKey is NBEJZDOTBHIBOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O/c1-14(20)12-17-8-10-18(11-9-17)19-7-6-15-4-2-3-5-16(15)13-19/h2-5,14,20H,6-13H2,1H3.
What are the key properties of 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperazin-1-yl]propan-2-ol?
1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperazin-1-yl]propan-2-ol has a molecular weight of 275.40 g/mol, XLogP of 0.96, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperazin-1-yl]propan-2-ol is sourced from PubChem (CID 175834999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).