6-ethoxy-2-[(3-methylpyrrolidin-3-yl)methyl]-3,4-dihydro-1H-isoquinoline;hydrochloride

C17H27ClN2O — CID 120903906

IUPAC6-ethoxy-2-[(3-methylpyrrolidin-3-yl)methyl]-3,4-dihydro-1H-isoquinoline;hydrochloride
SMILESCCOc1ccc2c(c1)CCN(CC1(C)CCNC1)C2.Cl
InChIInChI=1S/C17H26N2O.ClH/c1-3-20-16-5-4-15-11-19(9-6-14(15)10-16)13-17(2)7-8-18-12-17;/h4-5,10,18H,3,6-9,11-13H2,1-2H3;1H
InChIKeyBYKUVNWFNYMRAQ-UHFFFAOYSA-N
MW310.87 g/mol
LogP2.86
Rot. Bonds4

About 6-ethoxy-2-[(3-methylpyrrolidin-3-yl)methyl]-3,4-dihydro-1H-isoquinoline;hydrochloride

6-ethoxy-2-[(3-methylpyrrolidin-3-yl)methyl]-3,4-dihydro-1H-isoquinoline;hydrochloride (PubChem CID 120903906) has the molecular formula C17H27ClN2O and a molecular weight of 310.87 g/mol. Its IUPAC name is 6-ethoxy-2-[(3-methylpyrrolidin-3-yl)methyl]-3,4-dihydro-1H-isoquinoline;hydrochloride.

Molecular Properties

Compound Name6-ethoxy-2-[(3-methylpyrrolidin-3-yl)methyl]-3,4-dihydro-1H-isoquinoline;hydrochloride
PubChem CID120903906
Molecular FormulaC17H27ClN2O
Molecular Weight310.87 g/mol
Exact Mass310.18
IUPAC Name6-ethoxy-2-[(3-methylpyrrolidin-3-yl)methyl]-3,4-dihydro-1H-isoquinoline;hydrochloride
SMILESCCOc1ccc2c(c1)CCN(CC1(C)CCNC1)C2.Cl
InChIInChI=1S/C17H26N2O.ClH/c1-3-20-16-5-4-15-11-19(9-6-14(15)10-16)13-17(2)7-8-18-12-17;/h4-5,10,18H,3,6-9,11-13H2,1-2H3;1H
InChIKeyBYKUVNWFNYMRAQ-UHFFFAOYSA-N
XLogP2.86
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.87
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6,7-diethoxy-2-[(3-methylpyrrolidin-3-yl)methyl]-3,4-dihydro-1H-isoquinoline
CID 120898579
2-[(3-methylpyrrolidin-3-yl)methyl]-1,3-dihydroisoindole
CID 63143249
6-ethoxy-2-methyl-3,4-dihydro-1H-isoquinoline;hydrochloride
CID 3029133
7-ethoxy-2,3,4,5-tetrahydro-1H-3-benzazepine;dihydrochloride
CID 159371166
2-(6-ethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetic acid
CID 82279784
5-chloro-2-[(3-methylpyrrolidin-3-yl)methyl]-3,4-dihydro-1H-isoquinoline
CID 120900285
4-(3,4-dimethylphenoxy)-1-[(3-methylpyrrolidin-3-yl)methyl]piperidine;hydrochloride
CID 120899372
5-[(6-ethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1,3-thiazol-2-amine;hydrochloride
CID 120903904
1-[1-[(3-methylpyrrolidin-3-yl)methyl]piperidin-4-yl]-2,3-dihydroindole
CID 120904397
3-methyl-1-[(3-methylpyrrolidin-3-yl)methyl]-3-phenylpyrrolidine
CID 120903903
1-(7-ethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butan-2-ol
CID 111106106
6-[(1-ethyl-4-methylpiperidin-4-yl)methoxy]-1,2,3,4-tetrahydroisoquinoline
CID 115076431

Frequently Asked Questions

What is the IUPAC name of 6-ethoxy-2-[(3-methylpyrrolidin-3-yl)methyl]-3,4-dihydro-1H-isoquinoline;hydrochloride?
The IUPAC name of 6-ethoxy-2-[(3-methylpyrrolidin-3-yl)methyl]-3,4-dihydro-1H-isoquinoline;hydrochloride (CID 120903906) is 6-ethoxy-2-[(3-methylpyrrolidin-3-yl)methyl]-3,4-dihydro-1H-isoquinoline;hydrochloride.
What is the SMILES notation for 6-ethoxy-2-[(3-methylpyrrolidin-3-yl)methyl]-3,4-dihydro-1H-isoquinoline;hydrochloride?
The canonical SMILES for 6-ethoxy-2-[(3-methylpyrrolidin-3-yl)methyl]-3,4-dihydro-1H-isoquinoline;hydrochloride is CCOc1ccc2c(c1)CCN(CC1(C)CCNC1)C2.Cl.
What is the InChIKey of 6-ethoxy-2-[(3-methylpyrrolidin-3-yl)methyl]-3,4-dihydro-1H-isoquinoline;hydrochloride?
The InChIKey is BYKUVNWFNYMRAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O.ClH/c1-3-20-16-5-4-15-11-19(9-6-14(15)10-16)13-17(2)7-8-18-12-17;/h4-5,10,18H,3,6-9,11-13H2,1-2H3;1H.
What are the key properties of 6-ethoxy-2-[(3-methylpyrrolidin-3-yl)methyl]-3,4-dihydro-1H-isoquinoline;hydrochloride?
6-ethoxy-2-[(3-methylpyrrolidin-3-yl)methyl]-3,4-dihydro-1H-isoquinoline;hydrochloride has a molecular weight of 310.87 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethoxy-2-[(3-methylpyrrolidin-3-yl)methyl]-3,4-dihydro-1H-isoquinoline;hydrochloride is sourced from PubChem (CID 120903906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).