methyl 3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanoate chloride

C13H18ClNO2 — CID 172867465

IUPACmethyl 3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanoate chloride
SMILESCOC(=O)CC[NH+]1CCc2ccccc2C1.[Cl-]
InChIInChI=1S/C13H17NO2.ClH/c1-16-13(15)7-9-14-8-6-11-4-2-3-5-12(11)10-14;/h2-5H,6-10H2,1H3;1H
InChIKeyDQEITPFHGXOLAJ-UHFFFAOYSA-N
MW255.75 g/mol
LogP-2.81
Rot. Bonds3

About methyl 3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanoate chloride

methyl 3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanoate chloride (PubChem CID 172867465) has the molecular formula C13H18ClNO2 and a molecular weight of 255.75 g/mol. Its IUPAC name is methyl 3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanoate chloride.

Molecular Properties

Compound Namemethyl 3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanoate chloride
PubChem CID172867465
Molecular FormulaC13H18ClNO2
Molecular Weight255.75 g/mol
Exact Mass255.10
IUPAC Namemethyl 3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanoate chloride
SMILESCOC(=O)CC[NH+]1CCc2ccccc2C1.[Cl-]
InChIInChI=1S/C13H17NO2.ClH/c1-16-13(15)7-9-14-8-6-11-4-2-3-5-12(11)10-14;/h2-5H,6-10H2,1H3;1H
InChIKeyDQEITPFHGXOLAJ-UHFFFAOYSA-N
XLogP-2.81
TPSA30.74 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.75
LogP ≤ 5-2.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanoate
CID 42177125
1-(3,4-dimethylphenyl)-3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propan-1-one chloride
CID 110176959
3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propyl 3,4,5-trimethoxybenzoate chloride
CID 110185447
N-(4-acetamidophenyl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide
CID 8897342
N-[(R)-(4-methoxyphenyl)-phenylmethyl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide
CID 8519876
1-(4-methylsulfanylphenyl)-3-[2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]urea
CID 7345873
methyl 3-(3,4-dihydro-1H-isoquinolin-2-yl)propanoate
CID 10955041
N-(4-tert-butylphenyl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide
CID 8897181
methyl 3-(9H-acridin-10-yl)propanoate
CID 129155450
2-methoxy-6-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)phenol
CID 7444846
N-[(1S,2R)-2-methylcyclohexyl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide
CID 8519842
N-(cyclopropylcarbamoyl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide
CID 8897089

Frequently Asked Questions

What is the IUPAC name of methyl 3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanoate chloride?
The IUPAC name of methyl 3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanoate chloride (CID 172867465) is methyl 3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanoate chloride.
What is the SMILES notation for methyl 3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanoate chloride?
The canonical SMILES for methyl 3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanoate chloride is COC(=O)CC[NH+]1CCc2ccccc2C1.[Cl-].
What is the InChIKey of methyl 3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanoate chloride?
The InChIKey is DQEITPFHGXOLAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2.ClH/c1-16-13(15)7-9-14-8-6-11-4-2-3-5-12(11)10-14;/h2-5H,6-10H2,1H3;1H.
What are the key properties of methyl 3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanoate chloride?
methyl 3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanoate chloride has a molecular weight of 255.75 g/mol, XLogP of -2.81, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanoate chloride is sourced from PubChem (CID 172867465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).