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

C17H18ClFN2 — CID 102856242

IUPAC[2-[(3-chloro-2-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]methanamine
SMILESNCC1c2ccccc2CCN1Cc1cccc(Cl)c1F
InChIInChI=1S/C17H18ClFN2/c18-15-7-3-5-13(17(15)19)11-21-9-8-12-4-1-2-6-14(12)16(21)10-20/h1-7,16H,8-11,20H2
InChIKeyQBENTBYCQIFPNT-UHFFFAOYSA-N
MW304.80 g/mol
LogP3.54
Rot. Bonds3

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

[2-[(3-chloro-2-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]methanamine (PubChem CID 102856242) has the molecular formula C17H18ClFN2 and a molecular weight of 304.80 g/mol. Its IUPAC name is [2-[(3-chloro-2-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]methanamine.

Molecular Properties

Compound Name[2-[(3-chloro-2-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]methanamine
PubChem CID102856242
Molecular FormulaC17H18ClFN2
Molecular Weight304.80 g/mol
Exact Mass304.11
IUPAC Name[2-[(3-chloro-2-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]methanamine
SMILESNCC1c2ccccc2CCN1Cc1cccc(Cl)c1F
InChIInChI=1S/C17H18ClFN2/c18-15-7-3-5-13(17(15)19)11-21-9-8-12-4-1-2-6-14(12)16(21)10-20/h1-7,16H,8-11,20H2
InChIKeyQBENTBYCQIFPNT-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

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Related Compounds

[2-[(3-chloro-4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]methanamine
CID 103038322
[2-[(3,5-difluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]methanamine
CID 105404068
1-(aminomethyl)-2-benzyl-3,4-dihydro-1H-isoquinolin-6-ol
CID 139617023
1-[2-[1-(aminomethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]pyridin-2-one
CID 82898976
(8-chloro-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methanamine
CID 82394731
[2-[2-(oxolan-2-yl)ethyl]-3,4-dihydro-1H-isoquinolin-1-yl]methanamine
CID 65160763
[2-[2-(3-methylbutoxy)ethyl]-3,4-dihydro-1H-isoquinolin-1-yl]methanamine
CID 63949433
2-[1-(aminomethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-N,N-dimethylacetamide
CID 63949438
1-[(3-chloro-2-fluorophenyl)methyl]-2,3-dihydroindol-6-amine
CID 102856206
[2-(3-imidazol-1-ylpropyl)-3,4-dihydro-1H-isoquinolin-1-yl]methanamine
CID 63948415
[2-[2-(1-methylimidazol-2-yl)ethyl]-3,4-dihydro-1H-isoquinolin-1-yl]methanamine
CID 114528295
1-[(3-chloro-2-fluorophenyl)methyl]pyrrolidine-2-carbothioamide
CID 102855938

Frequently Asked Questions

What is the IUPAC name of [2-[(3-chloro-2-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]methanamine?
The IUPAC name of [2-[(3-chloro-2-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]methanamine (CID 102856242) is [2-[(3-chloro-2-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]methanamine.
What is the SMILES notation for [2-[(3-chloro-2-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]methanamine?
The canonical SMILES for [2-[(3-chloro-2-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]methanamine is NCC1c2ccccc2CCN1Cc1cccc(Cl)c1F.
What is the InChIKey of [2-[(3-chloro-2-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]methanamine?
The InChIKey is QBENTBYCQIFPNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClFN2/c18-15-7-3-5-13(17(15)19)11-21-9-8-12-4-1-2-6-14(12)16(21)10-20/h1-7,16H,8-11,20H2.
What are the key properties of [2-[(3-chloro-2-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]methanamine?
[2-[(3-chloro-2-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-2-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]methanamine is sourced from PubChem (CID 102856242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).