2-[(2-fluoro-4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-5-amine

C17H19FN2O — CID 102877712

IUPAC2-[(2-fluoro-4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-5-amine
SMILESCOc1ccc(CN2CCc3c(N)cccc3C2)c(F)c1
InChIInChI=1S/C17H19FN2O/c1-21-14-6-5-13(16(18)9-14)11-20-8-7-15-12(10-20)3-2-4-17(15)19/h2-6,9H,7-8,10-11,19H2,1H3
InChIKeyRSEROUPIHAWHCO-UHFFFAOYSA-N
MW286.35 g/mol
LogP2.97
Rot. Bonds3

About 2-[(2-fluoro-4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-5-amine

2-[(2-fluoro-4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-5-amine (PubChem CID 102877712) has the molecular formula C17H19FN2O and a molecular weight of 286.35 g/mol. Its IUPAC name is 2-[(2-fluoro-4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-5-amine.

Molecular Properties

Compound Name2-[(2-fluoro-4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-5-amine
PubChem CID102877712
Molecular FormulaC17H19FN2O
Molecular Weight286.35 g/mol
Exact Mass286.15
IUPAC Name2-[(2-fluoro-4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-5-amine
SMILESCOc1ccc(CN2CCc3c(N)cccc3C2)c(F)c1
InChIInChI=1S/C17H19FN2O/c1-21-14-6-5-13(16(18)9-14)11-20-8-7-15-12(10-20)3-2-4-17(15)19/h2-6,9H,7-8,10-11,19H2,1H3
InChIKeyRSEROUPIHAWHCO-UHFFFAOYSA-N
XLogP2.97
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(2,5-difluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-5-amine
CID 61019122
4-[(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)methyl]benzene-1,3-diol
CID 61019113
2-[(5-bromo-2-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-5-amine
CID 61017926
2-[(2,4-dichlorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-5-amine
CID 61018181
2-[(3-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-5-amine
CID 61017935
2-[(2,4-dimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline
CID 791234
N-[1-[(2-fluoro-4-methoxyphenyl)methyl]piperidin-4-ylidene]hydroxylamine
CID 102876940
2-[(3-methoxyphenyl)methyl]-1,3-dihydroisoindol-4-amine
CID 43370268
2-[2-(4-fluorophenoxy)ethyl]-3,4-dihydro-1H-isoquinolin-5-amine
CID 61015179
6-[(2-fluoro-4-methoxyphenyl)methyl]-2-propyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135917816
2-[(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-bromophenol
CID 107739144
2-(2-fluoroethyl)-3,4-dihydro-1H-isoquinolin-5-amine
CID 80695773

Frequently Asked Questions

What is the IUPAC name of 2-[(2-fluoro-4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-5-amine?
The IUPAC name of 2-[(2-fluoro-4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-5-amine (CID 102877712) is 2-[(2-fluoro-4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-5-amine.
What is the SMILES notation for 2-[(2-fluoro-4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-5-amine?
The canonical SMILES for 2-[(2-fluoro-4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-5-amine is COc1ccc(CN2CCc3c(N)cccc3C2)c(F)c1.
What is the InChIKey of 2-[(2-fluoro-4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-5-amine?
The InChIKey is RSEROUPIHAWHCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN2O/c1-21-14-6-5-13(16(18)9-14)11-20-8-7-15-12(10-20)3-2-4-17(15)19/h2-6,9H,7-8,10-11,19H2,1H3.
What are the key properties of 2-[(2-fluoro-4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-5-amine?
2-[(2-fluoro-4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-5-amine has a molecular weight of 286.35 g/mol, XLogP of 2.97, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-fluoro-4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-5-amine is sourced from PubChem (CID 102877712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).