3-[7-(dimethylamino)-3,4-dihydro-1H-isoquinolin-2-yl]propane-1,2-diol

C14H22N2O2 — CID 110456958

IUPAC3-[7-(dimethylamino)-3,4-dihydro-1H-isoquinolin-2-yl]propane-1,2-diol
SMILESCN(C)c1ccc2c(c1)CN(CC(O)CO)CC2
InChIInChI=1S/C14H22N2O2/c1-15(2)13-4-3-11-5-6-16(8-12(11)7-13)9-14(18)10-17/h3-4,7,14,17-18H,5-6,8-10H2,1-2H3
InChIKeyVTOGVKARCZZRAU-UHFFFAOYSA-N
MW250.34 g/mol
LogP0.46
Rot. Bonds4

About 3-[7-(dimethylamino)-3,4-dihydro-1H-isoquinolin-2-yl]propane-1,2-diol

3-[7-(dimethylamino)-3,4-dihydro-1H-isoquinolin-2-yl]propane-1,2-diol (PubChem CID 110456958) has the molecular formula C14H22N2O2 and a molecular weight of 250.34 g/mol. Its IUPAC name is 3-[7-(dimethylamino)-3,4-dihydro-1H-isoquinolin-2-yl]propane-1,2-diol.

Molecular Properties

Compound Name3-[7-(dimethylamino)-3,4-dihydro-1H-isoquinolin-2-yl]propane-1,2-diol
PubChem CID110456958
Molecular FormulaC14H22N2O2
Molecular Weight250.34 g/mol
Exact Mass250.17
IUPAC Name3-[7-(dimethylamino)-3,4-dihydro-1H-isoquinolin-2-yl]propane-1,2-diol
SMILESCN(C)c1ccc2c(c1)CN(CC(O)CO)CC2
InChIInChI=1S/C14H22N2O2/c1-15(2)13-4-3-11-5-6-16(8-12(11)7-13)9-14(18)10-17/h3-4,7,14,17-18H,5-6,8-10H2,1-2H3
InChIKeyVTOGVKARCZZRAU-UHFFFAOYSA-N
XLogP0.46
TPSA46.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(dimethylamino)phenoxy]propan-2-ol
CID 59563455
2-(2,3-dihydroxypropyl)-3,4-dihydro-1H-isoquinoline-6-carboxylic acid
CID 82582338
1-(7-ethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butan-2-ol
CID 111106106
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[4-(dimethylamino)benzoyl]-3,4-dihydro-1H-isoquinoline-6-carboxamide
CID 138454790
2-[(2S)-2-hydroxy-3-propan-2-yloxypropyl]-3,4-dihydro-1H-isoquinolin-7-ol
CID 97235190
5-(2,3-dihydroxypropyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxylic acid
CID 82369235
2-[7-(dimethylamino)-3,4-dihydro-1H-isoquinolin-2-yl]propanamide
CID 110456956
3-(8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)propane-1,2-diol
CID 110457226
(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
CID 39238520
1-(2,3-dihydroxypropyl)pyrrolidin-3-one
CID 67368319
1-(7-ethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-propan-2-yloxypropan-2-ol
CID 110909734
1-[3-(7-ethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrrolidin-2-one
CID 111116480

Frequently Asked Questions

What is the IUPAC name of 3-[7-(dimethylamino)-3,4-dihydro-1H-isoquinolin-2-yl]propane-1,2-diol?
The IUPAC name of 3-[7-(dimethylamino)-3,4-dihydro-1H-isoquinolin-2-yl]propane-1,2-diol (CID 110456958) is 3-[7-(dimethylamino)-3,4-dihydro-1H-isoquinolin-2-yl]propane-1,2-diol.
What is the SMILES notation for 3-[7-(dimethylamino)-3,4-dihydro-1H-isoquinolin-2-yl]propane-1,2-diol?
The canonical SMILES for 3-[7-(dimethylamino)-3,4-dihydro-1H-isoquinolin-2-yl]propane-1,2-diol is CN(C)c1ccc2c(c1)CN(CC(O)CO)CC2.
What is the InChIKey of 3-[7-(dimethylamino)-3,4-dihydro-1H-isoquinolin-2-yl]propane-1,2-diol?
The InChIKey is VTOGVKARCZZRAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2/c1-15(2)13-4-3-11-5-6-16(8-12(11)7-13)9-14(18)10-17/h3-4,7,14,17-18H,5-6,8-10H2,1-2H3.
What are the key properties of 3-[7-(dimethylamino)-3,4-dihydro-1H-isoquinolin-2-yl]propane-1,2-diol?
3-[7-(dimethylamino)-3,4-dihydro-1H-isoquinolin-2-yl]propane-1,2-diol has a molecular weight of 250.34 g/mol, XLogP of 0.46, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-(dimethylamino)-3,4-dihydro-1H-isoquinolin-2-yl]propane-1,2-diol is sourced from PubChem (CID 110456958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).