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

C16H17FN2 — CID 61017935

IUPAC2-[(3-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-5-amine
SMILESNc1cccc2c1CCN(Cc1cccc(F)c1)C2
InChIInChI=1S/C16H17FN2/c17-14-5-1-3-12(9-14)10-19-8-7-15-13(11-19)4-2-6-16(15)18/h1-6,9H,7-8,10-11,18H2
InChIKeyMLQBNAQPYPJZAW-UHFFFAOYSA-N
MW256.32 g/mol
LogP2.97
Rot. Bonds2

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

2-[(3-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-5-amine (PubChem CID 61017935) has the molecular formula C16H17FN2 and a molecular weight of 256.32 g/mol. Its IUPAC name is 2-[(3-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-5-amine.

Molecular Properties

Compound Name2-[(3-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-5-amine
PubChem CID61017935
Molecular FormulaC16H17FN2
Molecular Weight256.32 g/mol
Exact Mass256.14
IUPAC Name2-[(3-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-5-amine
SMILESNc1cccc2c1CCN(Cc1cccc(F)c1)C2
InChIInChI=1S/C16H17FN2/c17-14-5-1-3-12(9-14)10-19-8-7-15-13(11-19)4-2-6-16(15)18/h1-6,9H,7-8,10-11,18H2
InChIKeyMLQBNAQPYPJZAW-UHFFFAOYSA-N
XLogP2.97
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.32
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(3-fluorophenyl)methyl]-1,3-dihydroisoindol-4-amine
CID 43370224
2-[(2,5-difluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-5-amine
CID 61019122
3-[(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)methyl]benzamide
CID 61015450
2-[(3,5-difluorophenyl)methyl]-1,3-dihydroisoindol-4-amine
CID 105404497
2-[(5-bromothiophen-3-yl)methyl]-3,4-dihydro-1H-isoquinolin-5-amine
CID 54904205
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-fluoroethyl)-3,4-dihydro-1H-isoquinolin-5-amine
CID 80695773
2-(1,2-oxazol-4-ylmethyl)-3,4-dihydro-1H-isoquinolin-5-amine
CID 54903159
2-[(3-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-8-amine
CID 114522494
2-[(4-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinolin-5-amine
CID 61017305
2-[(2-fluoro-4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-5-amine
CID 102877712

Frequently Asked Questions

What is the IUPAC name of 2-[(3-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-5-amine?
The IUPAC name of 2-[(3-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-5-amine (CID 61017935) is 2-[(3-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-5-amine.
What is the SMILES notation for 2-[(3-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-5-amine?
The canonical SMILES for 2-[(3-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-5-amine is Nc1cccc2c1CCN(Cc1cccc(F)c1)C2.
What is the InChIKey of 2-[(3-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-5-amine?
The InChIKey is MLQBNAQPYPJZAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN2/c17-14-5-1-3-12(9-14)10-19-8-7-15-13(11-19)4-2-6-16(15)18/h1-6,9H,7-8,10-11,18H2.
What are the key properties of 2-[(3-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-5-amine?
2-[(3-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-5-amine has a molecular weight of 256.32 g/mol, XLogP of 2.97, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-5-amine is sourced from PubChem (CID 61017935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).