(1R)-2-[2-(ethylamino)ethyl-methylamino]-1-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethanol

C16H27N3O — CID 166927191

IUPAC(1R)-2-[2-(ethylamino)ethyl-methylamino]-1-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethanol
SMILESCCNCCN(C)C[C@@H](O)[C@@H]1Cc2ccccc2CN1
InChIInChI=1S/C16H27N3O/c1-3-17-8-9-19(2)12-16(20)15-10-13-6-4-5-7-14(13)11-18-15/h4-7,15-18,20H,3,8-12H2,1-2H3/t15-,16+/m0/s1
InChIKeyBQPZLSZZKBKWIO-JKSUJKDBSA-N
MW277.41 g/mol
LogP0.60
Rot. Bonds7

About (1R)-2-[2-(ethylamino)ethyl-methylamino]-1-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethanol

(1R)-2-[2-(ethylamino)ethyl-methylamino]-1-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethanol (PubChem CID 166927191) has the molecular formula C16H27N3O and a molecular weight of 277.41 g/mol. Its IUPAC name is (1R)-2-[2-(ethylamino)ethyl-methylamino]-1-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethanol.

Molecular Properties

Compound Name(1R)-2-[2-(ethylamino)ethyl-methylamino]-1-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethanol
PubChem CID166927191
Molecular FormulaC16H27N3O
Molecular Weight277.41 g/mol
Exact Mass277.22
IUPAC Name(1R)-2-[2-(ethylamino)ethyl-methylamino]-1-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethanol
SMILESCCNCCN(C)C[C@@H](O)[C@@H]1Cc2ccccc2CN1
InChIInChI=1S/C16H27N3O/c1-3-17-8-9-19(2)12-16(20)15-10-13-6-4-5-7-14(13)11-18-15/h4-7,15-18,20H,3,8-12H2,1-2H3/t15-,16+/m0/s1
InChIKeyBQPZLSZZKBKWIO-JKSUJKDBSA-N
XLogP0.60
TPSA47.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 50.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (1R)-2-[2-(ethylamino)ethyl-methylamino]-1-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethanol with MolForge

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Related Compounds

[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanol
CID 723422
(1,2,3,4-Tetrahydro-isoquinolin-3-yl)-methanol
CID 3752277
3-Methoxymethyl-1,2,3,4-tetrahydro-isoquinoline
CID 10797392
[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanol
CID 776757
1,2,3,4-Tetrahydroisoquinolin-1-ylmethanol
CID 51358587
1-(1-Methyl-1,2,3,4-tetrahydroisoquinolyl)cyclohexan-1-ol
CID 3983838
trans-(1R,2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)cyclohexan-1-ol
CID 15925775
1-(methylamino)-3-(5-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
CID 155516447
2-(3,4-Dihydro-1H-isoquinolin-2-yl)-cyclohexanol
CID 15925773
1-(Methylamino)-3-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-2-ol
CID 43187900
[(1S,3S)-6-methyl-1-phenyl-1,2,3,4-tetrahydroisoquinolin-3-yl]methanol
CID 168277264
(2S,3S)-3-amino-1-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-4-phenylbutan-2-ol
CID 168285412

Frequently Asked Questions

What is the IUPAC name of (1R)-2-[2-(ethylamino)ethyl-methylamino]-1-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethanol?
The IUPAC name of (1R)-2-[2-(ethylamino)ethyl-methylamino]-1-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethanol (CID 166927191) is (1R)-2-[2-(ethylamino)ethyl-methylamino]-1-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethanol.
What is the SMILES notation for (1R)-2-[2-(ethylamino)ethyl-methylamino]-1-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethanol?
The canonical SMILES for (1R)-2-[2-(ethylamino)ethyl-methylamino]-1-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethanol is CCNCCN(C)C[C@@H](O)[C@@H]1Cc2ccccc2CN1.
What is the InChIKey of (1R)-2-[2-(ethylamino)ethyl-methylamino]-1-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethanol?
The InChIKey is BQPZLSZZKBKWIO-JKSUJKDBSA-N. The full InChI is InChI=1S/C16H27N3O/c1-3-17-8-9-19(2)12-16(20)15-10-13-6-4-5-7-14(13)11-18-15/h4-7,15-18,20H,3,8-12H2,1-2H3/t15-,16+/m0/s1.
What are the key properties of (1R)-2-[2-(ethylamino)ethyl-methylamino]-1-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethanol?
(1R)-2-[2-(ethylamino)ethyl-methylamino]-1-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethanol has a molecular weight of 277.41 g/mol, XLogP of 0.60, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-2-[2-(ethylamino)ethyl-methylamino]-1-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethanol is sourced from PubChem (CID 166927191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).