1-isoquinolin-3-yl-N-methylethanimine

C12H12N2 — CID 162729378

IUPAC1-isoquinolin-3-yl-N-methylethanimine
SMILESC/N=C(\C)c1cc2ccccc2cn1
InChIInChI=1S/C12H12N2/c1-9(13-2)12-7-10-5-3-4-6-11(10)8-14-12/h3-8H,1-2H3/b13-9+
InChIKeyWYBFZZGCIAGHHI-UKTHLTGXSA-N
MW184.24 g/mol
LogP2.67
Rot. Bonds1

About 1-isoquinolin-3-yl-N-methylethanimine

1-isoquinolin-3-yl-N-methylethanimine (PubChem CID 162729378) has the molecular formula C12H12N2 and a molecular weight of 184.24 g/mol. Its IUPAC name is 1-isoquinolin-3-yl-N-methylethanimine.

Molecular Properties

Compound Name1-isoquinolin-3-yl-N-methylethanimine
PubChem CID162729378
Molecular FormulaC12H12N2
Molecular Weight184.24 g/mol
Exact Mass184.10
IUPAC Name1-isoquinolin-3-yl-N-methylethanimine
SMILESC/N=C(\C)c1cc2ccccc2cn1
InChIInChI=1S/C12H12N2/c1-9(13-2)12-7-10-5-3-4-6-11(10)8-14-12/h3-8H,1-2H3/b13-9+
InChIKeyWYBFZZGCIAGHHI-UKTHLTGXSA-N
XLogP2.67
TPSA25.25 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.24
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

isoquinoline-3-carboxylic acid;rhenium
CID 59015469
N-methyl-1-pyridin-2-ylethanimine
CID 12970828
ethane;methyl isoquinoline-3-carboxylate
CID 123724655
N-methyl-1-(5-methyl-2-pyridinyl)ethanimine
CID 123351090
isoquinoline-3-carboximidamide
CID 5069411
propyl isoquinoline-3-carboxylate
CID 162715167
1-isoquinolin-3-yl-2-phenylethanone
CID 15828622
1-[4-[[2-(C,N-dimethylcarbonimidoyl)-4-pyridinyl]methyl]-2-pyridinyl]-N-methylethanimine
CID 170242634
N-(2-methylpropyl)isoquinoline-3-carboxamide
CID 110848375
N-ethyl-N-propan-2-ylisoquinoline-3-carboxamide
CID 67428149
isoquinolin-3-yl-[3-[(2-methylphenyl)methyl]azetidin-1-yl]methanone
CID 167938480
3-(3-methylbutan-2-yl)isoquinoline
CID 176748881

Frequently Asked Questions

What is the IUPAC name of 1-isoquinolin-3-yl-N-methylethanimine?
The IUPAC name of 1-isoquinolin-3-yl-N-methylethanimine (CID 162729378) is 1-isoquinolin-3-yl-N-methylethanimine.
What is the SMILES notation for 1-isoquinolin-3-yl-N-methylethanimine?
The canonical SMILES for 1-isoquinolin-3-yl-N-methylethanimine is C/N=C(\C)c1cc2ccccc2cn1.
What is the InChIKey of 1-isoquinolin-3-yl-N-methylethanimine?
The InChIKey is WYBFZZGCIAGHHI-UKTHLTGXSA-N. The full InChI is InChI=1S/C12H12N2/c1-9(13-2)12-7-10-5-3-4-6-11(10)8-14-12/h3-8H,1-2H3/b13-9+.
What are the key properties of 1-isoquinolin-3-yl-N-methylethanimine?
1-isoquinolin-3-yl-N-methylethanimine has a molecular weight of 184.24 g/mol, XLogP of 2.67, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isoquinolin-3-yl-N-methylethanimine is sourced from PubChem (CID 162729378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).