3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-fluoroaniline

C16H17FN2 — CID 112645902

IUPAC3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-fluoroaniline
SMILESNc1cc(F)cc(CN2CCc3ccccc3C2)c1
InChIInChI=1S/C16H17FN2/c17-15-7-12(8-16(18)9-15)10-19-6-5-13-3-1-2-4-14(13)11-19/h1-4,7-9H,5-6,10-11,18H2
InChIKeyYEAWNSLZFDKZGK-UHFFFAOYSA-N
MW256.32 g/mol
LogP2.97
Rot. Bonds2

About 3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-fluoroaniline

3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-fluoroaniline (PubChem CID 112645902) has the molecular formula C16H17FN2 and a molecular weight of 256.32 g/mol. Its IUPAC name is 3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-fluoroaniline.

Molecular Properties

Compound Name3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-fluoroaniline
PubChem CID112645902
Molecular FormulaC16H17FN2
Molecular Weight256.32 g/mol
Exact Mass256.14
IUPAC Name3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-fluoroaniline
SMILESNc1cc(F)cc(CN2CCc3ccccc3C2)c1
InChIInChI=1S/C16H17FN2/c17-15-7-12(8-16(18)9-15)10-19-6-5-13-3-1-2-4-14(13)11-19/h1-4,7-9H,5-6,10-11,18H2
InChIKeyYEAWNSLZFDKZGK-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-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinoline
CID 3353508
2-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-7-amine
CID 39358153
[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-fluorophenyl]methanamine
CID 107878026
2-[(3-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-5-amine
CID 61017935
2,6-dibromo-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenol
CID 107740197
2-benzyl-3,4-dihydro-1H-isoquinolin-7-amine;hydrochloride
CID 23298431
2-[(3-nitrosophenyl)methyl]-3,4-dihydro-1H-isoquinoline
CID 89303739
3-[(4-ethylpiperazin-1-yl)methyl]-5-fluoroaniline
CID 112645892
[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-pyridinyl]hydrazine
CID 62471385
2-[(3,5-difluorophenyl)methyl]-1,3-dihydroisoindol-4-amine
CID 105404497
3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]aniline
CID 28721177
2-[(3,5-difluorophenyl)methyl]-7-methoxy-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline
CID 91109625

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-fluoroaniline?
The IUPAC name of 3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-fluoroaniline (CID 112645902) is 3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-fluoroaniline.
What is the SMILES notation for 3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-fluoroaniline?
The canonical SMILES for 3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-fluoroaniline is Nc1cc(F)cc(CN2CCc3ccccc3C2)c1.
What is the InChIKey of 3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-fluoroaniline?
The InChIKey is YEAWNSLZFDKZGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN2/c17-15-7-12(8-16(18)9-15)10-19-6-5-13-3-1-2-4-14(13)11-19/h1-4,7-9H,5-6,10-11,18H2.
What are the key properties of 3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-fluoroaniline?
3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-fluoroaniline 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 3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-fluoroaniline is sourced from PubChem (CID 112645902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).