N-[1-(iodomethyl)-1,2,3,4-tetrahydroisoquinolin-5-yl]acetamide

C12H15IN2O — CID 68879930

IUPACN-[1-(iodomethyl)-1,2,3,4-tetrahydroisoquinolin-5-yl]acetamide
SMILESCC(=O)Nc1cccc2c1CCNC2CI
InChIInChI=1S/C12H15IN2O/c1-8(16)15-11-4-2-3-9-10(11)5-6-14-12(9)7-13/h2-4,12,14H,5-7H2,1H3,(H,15,16)
InChIKeyMGOPQUNTFZSCDH-UHFFFAOYSA-N
MW330.17 g/mol
LogP2.27
Rot. Bonds2

About N-[1-(iodomethyl)-1,2,3,4-tetrahydroisoquinolin-5-yl]acetamide

N-[1-(iodomethyl)-1,2,3,4-tetrahydroisoquinolin-5-yl]acetamide (PubChem CID 68879930) has the molecular formula C12H15IN2O and a molecular weight of 330.17 g/mol. Its IUPAC name is N-[1-(iodomethyl)-1,2,3,4-tetrahydroisoquinolin-5-yl]acetamide.

Molecular Properties

Compound NameN-[1-(iodomethyl)-1,2,3,4-tetrahydroisoquinolin-5-yl]acetamide
PubChem CID68879930
Molecular FormulaC12H15IN2O
Molecular Weight330.17 g/mol
Exact Mass330.02
IUPAC NameN-[1-(iodomethyl)-1,2,3,4-tetrahydroisoquinolin-5-yl]acetamide
SMILESCC(=O)Nc1cccc2c1CCNC2CI
InChIInChI=1S/C12H15IN2O/c1-8(16)15-11-4-2-3-9-10(11)5-6-14-12(9)7-13/h2-4,12,14H,5-7H2,1H3,(H,15,16)
InChIKeyMGOPQUNTFZSCDH-UHFFFAOYSA-N
XLogP2.27
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.17
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(1-methyl-1,2,3,4-tetrahydroisoquinolin-5-yl)acetamide
CID 66875746
N-[5-amino-6-(cyclopropylmethyl)-5,6,7,8-tetrahydronaphthalen-1-yl]acetamide
CID 19773373
ethyl 2-(5-iodo-1,2,3,4-tetrahydroisoquinolin-1-yl)acetate
CID 86711321
[(1R)-5-bromo-1,2,3,4-tetrahydroisoquinolin-1-yl]methanol
CID 96994557
N-(2-piperidin-2-ylphenyl)acetamide
CID 83404303
ethane;N-(5,6,7,8-tetrahydronaphthalen-1-yl)acetamide
CID 178170556
5-chloro-1-ethyl-1,2,3,4-tetrahydroisoquinoline
CID 62374078
N-[6-(diethylamino)-5,6,7,8-tetrahydronaphthalen-1-yl]acetamide
CID 14836522
N-(7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)acetamide
CID 19696265
N-[2-[(1R,2R)-2-(aminomethyl)cyclopropyl]phenyl]acetamide;hydrochloride
CID 68925982
N-[6-(2-phenylethylamino)-5,6,7,8-tetrahydronaphthalen-1-yl]acetamide;hydrochloride
CID 19773336
2,2,3,3-tetramethyl-N-(1,2,3,4-tetrahydroisoquinolin-5-yl)cyclopropane-1-carboxamide
CID 80554406

Frequently Asked Questions

What is the IUPAC name of N-[1-(iodomethyl)-1,2,3,4-tetrahydroisoquinolin-5-yl]acetamide?
The IUPAC name of N-[1-(iodomethyl)-1,2,3,4-tetrahydroisoquinolin-5-yl]acetamide (CID 68879930) is N-[1-(iodomethyl)-1,2,3,4-tetrahydroisoquinolin-5-yl]acetamide.
What is the SMILES notation for N-[1-(iodomethyl)-1,2,3,4-tetrahydroisoquinolin-5-yl]acetamide?
The canonical SMILES for N-[1-(iodomethyl)-1,2,3,4-tetrahydroisoquinolin-5-yl]acetamide is CC(=O)Nc1cccc2c1CCNC2CI.
What is the InChIKey of N-[1-(iodomethyl)-1,2,3,4-tetrahydroisoquinolin-5-yl]acetamide?
The InChIKey is MGOPQUNTFZSCDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15IN2O/c1-8(16)15-11-4-2-3-9-10(11)5-6-14-12(9)7-13/h2-4,12,14H,5-7H2,1H3,(H,15,16).
What are the key properties of N-[1-(iodomethyl)-1,2,3,4-tetrahydroisoquinolin-5-yl]acetamide?
N-[1-(iodomethyl)-1,2,3,4-tetrahydroisoquinolin-5-yl]acetamide has a molecular weight of 330.17 g/mol, XLogP of 2.27, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(iodomethyl)-1,2,3,4-tetrahydroisoquinolin-5-yl]acetamide is sourced from PubChem (CID 68879930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).