[2-[(3-chloro-4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]methanamine

C17H18ClFN2 — CID 103038322

IUPAC[2-[(3-chloro-4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]methanamine
SMILESNCC1c2ccccc2CCN1Cc1ccc(F)c(Cl)c1
InChIInChI=1S/C17H18ClFN2/c18-15-9-12(5-6-16(15)19)11-21-8-7-13-3-1-2-4-14(13)17(21)10-20/h1-6,9,17H,7-8,10-11,20H2
InChIKeyKMADTFKSQGDRRN-UHFFFAOYSA-N
MW304.80 g/mol
LogP3.54
Rot. Bonds3

About [2-[(3-chloro-4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]methanamine

[2-[(3-chloro-4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]methanamine (PubChem CID 103038322) has the molecular formula C17H18ClFN2 and a molecular weight of 304.80 g/mol. Its IUPAC name is [2-[(3-chloro-4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]methanamine.

Molecular Properties

Compound Name[2-[(3-chloro-4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]methanamine
PubChem CID103038322
Molecular FormulaC17H18ClFN2
Molecular Weight304.80 g/mol
Exact Mass304.11
IUPAC Name[2-[(3-chloro-4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]methanamine
SMILESNCC1c2ccccc2CCN1Cc1ccc(F)c(Cl)c1
InChIInChI=1S/C17H18ClFN2/c18-15-9-12(5-6-16(15)19)11-21-8-7-13-3-1-2-4-14(13)17(21)10-20/h1-6,9,17H,7-8,10-11,20H2
InChIKeyKMADTFKSQGDRRN-UHFFFAOYSA-N
XLogP3.54
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.80
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze [2-[(3-chloro-4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]methanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-[(3,5-difluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]methanamine
CID 105404068
[2-[(3-chloro-2-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]methanamine
CID 102856242
1-(aminomethyl)-2-benzyl-3,4-dihydro-1H-isoquinolin-6-ol
CID 139617023
5-[(1-benzyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2-chlorobenzenesulfonamide
CID 154872518
[4-[(3-chloro-4-fluorophenyl)methyl]morpholin-3-yl]methanamine
CID 103038281
2-(3-chloro-4-fluorophenyl)-1-(2,3-dihydro-1H-inden-1-yl)ethanone
CID 103039403
1-[(3-chloro-4-fluorophenyl)methyl]-2,3-dimethylpiperidin-4-one
CID 79406732
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(3-chloro-4-fluorophenyl)ethanamine
CID 103040066
N-[(3-chloro-4-fluorophenyl)methyl]-2,3-dihydro-1H-inden-1-amine
CID 62537600
4-[(1-benzyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]benzamide
CID 71908886
2-(bromomethyl)-1-[(3-chloro-4-fluorophenyl)methyl]pyrrolidine
CID 103041371
2-(3-chloro-4-fluorophenyl)-1-(1,2,3,4-tetrahydronaphthalen-1-yl)ethanol
CID 103039582

Frequently Asked Questions

What is the IUPAC name of [2-[(3-chloro-4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]methanamine?
The IUPAC name of [2-[(3-chloro-4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]methanamine (CID 103038322) is [2-[(3-chloro-4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]methanamine.
What is the SMILES notation for [2-[(3-chloro-4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]methanamine?
The canonical SMILES for [2-[(3-chloro-4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]methanamine is NCC1c2ccccc2CCN1Cc1ccc(F)c(Cl)c1.
What is the InChIKey of [2-[(3-chloro-4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]methanamine?
The InChIKey is KMADTFKSQGDRRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClFN2/c18-15-9-12(5-6-16(15)19)11-21-8-7-13-3-1-2-4-14(13)17(21)10-20/h1-6,9,17H,7-8,10-11,20H2.
What are the key properties of [2-[(3-chloro-4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]methanamine?
[2-[(3-chloro-4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]methanamine has a molecular weight of 304.80 g/mol, XLogP of 3.54, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-chloro-4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]methanamine is sourced from PubChem (CID 103038322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).