2-(3-chlorophenyl)-1-isoquinolin-4-yl-N-methylethanamine

C18H17ClN2 — CID 63940548

IUPAC2-(3-chlorophenyl)-1-isoquinolin-4-yl-N-methylethanamine
SMILESCNC(Cc1cccc(Cl)c1)c1cncc2ccccc12
InChIInChI=1S/C18H17ClN2/c1-20-18(10-13-5-4-7-15(19)9-13)17-12-21-11-14-6-2-3-8-16(14)17/h2-9,11-12,18,20H,10H2,1H3
InChIKeyDYBJFTXTCFXFHQ-UHFFFAOYSA-N
MW296.80 g/mol
LogP4.39
Rot. Bonds4

About 2-(3-chlorophenyl)-1-isoquinolin-4-yl-N-methylethanamine

2-(3-chlorophenyl)-1-isoquinolin-4-yl-N-methylethanamine (PubChem CID 63940548) has the molecular formula C18H17ClN2 and a molecular weight of 296.80 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-1-isoquinolin-4-yl-N-methylethanamine.

Molecular Properties

Compound Name2-(3-chlorophenyl)-1-isoquinolin-4-yl-N-methylethanamine
PubChem CID63940548
Molecular FormulaC18H17ClN2
Molecular Weight296.80 g/mol
Exact Mass296.11
IUPAC Name2-(3-chlorophenyl)-1-isoquinolin-4-yl-N-methylethanamine
SMILESCNC(Cc1cccc(Cl)c1)c1cncc2ccccc12
InChIInChI=1S/C18H17ClN2/c1-20-18(10-13-5-4-7-15(19)9-13)17-12-21-11-14-6-2-3-8-16(14)17/h2-9,11-12,18,20H,10H2,1H3
InChIKeyDYBJFTXTCFXFHQ-UHFFFAOYSA-N
XLogP4.39
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.80
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-isoquinolin-4-yl-N-methyl-2-(4-methylphenyl)ethanamine
CID 63939404
2-(3-chlorophenyl)-N-methyl-1-quinolin-8-ylethanamine
CID 81210656
1-(1-benzothiophen-3-yl)-2-(3-chlorophenyl)-N-methylethanamine
CID 63507542
2-(3-chlorophenyl)-1-(2,5-dichlorophenyl)-N-methylethanamine
CID 63412206
2-(3-chlorophenyl)-N-methyl-1-naphthalen-2-ylethanamine
CID 63412161
1-isoquinolin-4-yl-N,3,3-trimethylbutan-1-amine
CID 63940368
2-(3-chlorophenyl)-N-methyl-1-(2-methyl-3-pyridinyl)ethanamine
CID 105085790
1-(4-chloro-2-fluorophenyl)-1-isoquinolin-4-yl-N-methylmethanamine
CID 63939214
1-(1-benzofuran-2-yl)-2-(3-chlorophenyl)-N-methylethanamine
CID 62504958
1-(3,5-dichlorophenyl)-1-isoquinolin-4-yl-N-methylmethanamine
CID 115856317
2-(3-chlorophenyl)-1-(2,4-dimethylphenyl)-N-methylethanamine
CID 55187555
2-tert-butylsulfanyl-1-isoquinolin-4-yl-N-methylethanamine
CID 65133000

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-1-isoquinolin-4-yl-N-methylethanamine?
The IUPAC name of 2-(3-chlorophenyl)-1-isoquinolin-4-yl-N-methylethanamine (CID 63940548) is 2-(3-chlorophenyl)-1-isoquinolin-4-yl-N-methylethanamine.
What is the SMILES notation for 2-(3-chlorophenyl)-1-isoquinolin-4-yl-N-methylethanamine?
The canonical SMILES for 2-(3-chlorophenyl)-1-isoquinolin-4-yl-N-methylethanamine is CNC(Cc1cccc(Cl)c1)c1cncc2ccccc12.
What is the InChIKey of 2-(3-chlorophenyl)-1-isoquinolin-4-yl-N-methylethanamine?
The InChIKey is DYBJFTXTCFXFHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2/c1-20-18(10-13-5-4-7-15(19)9-13)17-12-21-11-14-6-2-3-8-16(14)17/h2-9,11-12,18,20H,10H2,1H3.
What are the key properties of 2-(3-chlorophenyl)-1-isoquinolin-4-yl-N-methylethanamine?
2-(3-chlorophenyl)-1-isoquinolin-4-yl-N-methylethanamine has a molecular weight of 296.80 g/mol, XLogP of 4.39, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-1-isoquinolin-4-yl-N-methylethanamine is sourced from PubChem (CID 63940548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).