N-[1-(3-chloro-4-fluorophenyl)ethyl]isoquinolin-5-amine

C17H14ClFN2 — CID 43681264

IUPACN-[1-(3-chloro-4-fluorophenyl)ethyl]isoquinolin-5-amine
SMILESCC(Nc1cccc2cnccc12)c1ccc(F)c(Cl)c1
InChIInChI=1S/C17H14ClFN2/c1-11(12-5-6-16(19)15(18)9-12)21-17-4-2-3-13-10-20-8-7-14(13)17/h2-11,21H,1H3
InChIKeyRNGPGONXHCIYDQ-UHFFFAOYSA-N
MW300.76 g/mol
LogP5.20
Rot. Bonds3

About N-[1-(3-chloro-4-fluorophenyl)ethyl]isoquinolin-5-amine

N-[1-(3-chloro-4-fluorophenyl)ethyl]isoquinolin-5-amine (PubChem CID 43681264) has the molecular formula C17H14ClFN2 and a molecular weight of 300.76 g/mol. Its IUPAC name is N-[1-(3-chloro-4-fluorophenyl)ethyl]isoquinolin-5-amine.

Molecular Properties

Compound NameN-[1-(3-chloro-4-fluorophenyl)ethyl]isoquinolin-5-amine
PubChem CID43681264
Molecular FormulaC17H14ClFN2
Molecular Weight300.76 g/mol
Exact Mass300.08
IUPAC NameN-[1-(3-chloro-4-fluorophenyl)ethyl]isoquinolin-5-amine
SMILESCC(Nc1cccc2cnccc12)c1ccc(F)c(Cl)c1
InChIInChI=1S/C17H14ClFN2/c1-11(12-5-6-16(19)15(18)9-12)21-17-4-2-3-13-10-20-8-7-14(13)17/h2-11,21H,1H3
InChIKeyRNGPGONXHCIYDQ-UHFFFAOYSA-N
XLogP5.20
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.76
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[1-(3,4-dimethylphenyl)ethyl]isoquinolin-5-amine
CID 43681331
5-[1-(isoquinolin-5-ylamino)ethyl]benzene-1,3-diol
CID 107705516
3-chloro-N-[1-(3-chloro-4-fluorophenyl)ethyl]-2-fluoroaniline
CID 43122894
N-[1-(3,4-difluorophenyl)ethyl]naphthalen-1-amine
CID 43108042
1-(3-chloro-4-fluorophenyl)-N-[(1S)-1-pyridin-3-ylethyl]ethanamine
CID 81344921
N-[1-(2,5-dimethylphenyl)ethyl]isoquinolin-5-amine
CID 43681276
N-[1-(1,3-thiazol-5-yl)ethyl]isoquinolin-5-amine
CID 115925880
N-[1-(2-bromophenyl)ethyl]isoquinolin-5-amine
CID 43681370
N-[(2R)-butan-2-yl]isoquinolin-5-amine
CID 93261822
3-chloro-2-fluoro-N-(1-pyridin-4-ylethyl)aniline
CID 43122983
N-[1-(3-chloro-4-fluorophenyl)ethyl]quinolin-6-amine
CID 62636651
N-[1-(3-fluorophenyl)propan-2-yl]isoquinolin-5-amine
CID 114828587

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-chloro-4-fluorophenyl)ethyl]isoquinolin-5-amine?
The IUPAC name of N-[1-(3-chloro-4-fluorophenyl)ethyl]isoquinolin-5-amine (CID 43681264) is N-[1-(3-chloro-4-fluorophenyl)ethyl]isoquinolin-5-amine.
What is the SMILES notation for N-[1-(3-chloro-4-fluorophenyl)ethyl]isoquinolin-5-amine?
The canonical SMILES for N-[1-(3-chloro-4-fluorophenyl)ethyl]isoquinolin-5-amine is CC(Nc1cccc2cnccc12)c1ccc(F)c(Cl)c1.
What is the InChIKey of N-[1-(3-chloro-4-fluorophenyl)ethyl]isoquinolin-5-amine?
The InChIKey is RNGPGONXHCIYDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClFN2/c1-11(12-5-6-16(19)15(18)9-12)21-17-4-2-3-13-10-20-8-7-14(13)17/h2-11,21H,1H3.
What are the key properties of N-[1-(3-chloro-4-fluorophenyl)ethyl]isoquinolin-5-amine?
N-[1-(3-chloro-4-fluorophenyl)ethyl]isoquinolin-5-amine has a molecular weight of 300.76 g/mol, XLogP of 5.20, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-chloro-4-fluorophenyl)ethyl]isoquinolin-5-amine is sourced from PubChem (CID 43681264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).