[2-[(3,5-difluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]methanamine

C17H18F2N2 — CID 105404068

IUPAC[2-[(3,5-difluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]methanamine
SMILESNCC1c2ccccc2CCN1Cc1cc(F)cc(F)c1
InChIInChI=1S/C17H18F2N2/c18-14-7-12(8-15(19)9-14)11-21-6-5-13-3-1-2-4-16(13)17(21)10-20/h1-4,7-9,17H,5-6,10-11,20H2
InChIKeyVZYSBUWFOPDVKE-UHFFFAOYSA-N
MW288.34 g/mol
LogP3.02
Rot. Bonds3

About [2-[(3,5-difluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]methanamine

[2-[(3,5-difluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]methanamine (PubChem CID 105404068) has the molecular formula C17H18F2N2 and a molecular weight of 288.34 g/mol. Its IUPAC name is [2-[(3,5-difluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]methanamine.

Molecular Properties

Compound Name[2-[(3,5-difluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]methanamine
PubChem CID105404068
Molecular FormulaC17H18F2N2
Molecular Weight288.34 g/mol
Exact Mass288.14
IUPAC Name[2-[(3,5-difluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]methanamine
SMILESNCC1c2ccccc2CCN1Cc1cc(F)cc(F)c1
InChIInChI=1S/C17H18F2N2/c18-14-7-12(8-15(19)9-14)11-21-6-5-13-3-1-2-4-16(13)17(21)10-20/h1-4,7-9,17H,5-6,10-11,20H2
InChIKeyVZYSBUWFOPDVKE-UHFFFAOYSA-N
XLogP3.02
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 53.02
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-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
1-[2-[1-(aminomethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]pyridin-2-one
CID 82898976
2-[1-(aminomethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-N,N-dimethylacetamide
CID 63949438
[2-[2-(1-methylimidazol-2-yl)ethyl]-3,4-dihydro-1H-isoquinolin-1-yl]methanamine
CID 114528295
[2-(3-imidazol-1-ylpropyl)-3,4-dihydro-1H-isoquinolin-1-yl]methanamine
CID 63948415
[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
4-[(1-benzyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]benzamide
CID 71908886
1-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 82506899
2-[1-(aminomethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-N-cyclopentylacetamide
CID 63947796

Frequently Asked Questions

What is the IUPAC name of [2-[(3,5-difluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]methanamine?
The IUPAC name of [2-[(3,5-difluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]methanamine (CID 105404068) is [2-[(3,5-difluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]methanamine.
What is the SMILES notation for [2-[(3,5-difluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]methanamine?
The canonical SMILES for [2-[(3,5-difluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]methanamine is NCC1c2ccccc2CCN1Cc1cc(F)cc(F)c1.
What is the InChIKey of [2-[(3,5-difluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]methanamine?
The InChIKey is VZYSBUWFOPDVKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F2N2/c18-14-7-12(8-15(19)9-14)11-21-6-5-13-3-1-2-4-16(13)17(21)10-20/h1-4,7-9,17H,5-6,10-11,20H2.
What are the key properties of [2-[(3,5-difluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]methanamine?
[2-[(3,5-difluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]methanamine has a molecular weight of 288.34 g/mol, XLogP of 3.02, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3,5-difluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]methanamine is sourced from PubChem (CID 105404068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).