1-(2,4-dichloro-5-fluorophenyl)-N-(2,3-dihydro-1H-isoindol-5-ylmethyl)ethanamine

C17H17Cl2FN2 — CID 139013842

IUPAC1-(2,4-dichloro-5-fluorophenyl)-N-(2,3-dihydro-1H-isoindol-5-ylmethyl)ethanamine
SMILESCC(NCc1ccc2c(c1)CNC2)c1cc(F)c(Cl)cc1Cl
InChIInChI=1S/C17H17Cl2FN2/c1-10(14-5-17(20)16(19)6-15(14)18)22-7-11-2-3-12-8-21-9-13(12)4-11/h2-6,10,21-22H,7-9H2,1H3
InChIKeyHKAUXWIFZMKGMB-UHFFFAOYSA-N
MW339.24 g/mol
LogP4.59
Rot. Bonds4

About 1-(2,4-dichloro-5-fluorophenyl)-N-(2,3-dihydro-1H-isoindol-5-ylmethyl)ethanamine

1-(2,4-dichloro-5-fluorophenyl)-N-(2,3-dihydro-1H-isoindol-5-ylmethyl)ethanamine (PubChem CID 139013842) has the molecular formula C17H17Cl2FN2 and a molecular weight of 339.24 g/mol. Its IUPAC name is 1-(2,4-dichloro-5-fluorophenyl)-N-(2,3-dihydro-1H-isoindol-5-ylmethyl)ethanamine.

Molecular Properties

Compound Name1-(2,4-dichloro-5-fluorophenyl)-N-(2,3-dihydro-1H-isoindol-5-ylmethyl)ethanamine
PubChem CID139013842
Molecular FormulaC17H17Cl2FN2
Molecular Weight339.24 g/mol
Exact Mass338.08
IUPAC Name1-(2,4-dichloro-5-fluorophenyl)-N-(2,3-dihydro-1H-isoindol-5-ylmethyl)ethanamine
SMILESCC(NCc1ccc2c(c1)CNC2)c1cc(F)c(Cl)cc1Cl
InChIInChI=1S/C17H17Cl2FN2/c1-10(14-5-17(20)16(19)6-15(14)18)22-7-11-2-3-12-8-21-9-13(12)4-11/h2-6,10,21-22H,7-9H2,1H3
InChIKeyHKAUXWIFZMKGMB-UHFFFAOYSA-N
XLogP4.59
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.24
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

1-(2,4-dichloro-5-fluorophenyl)-N-(pyridin-4-ylmethyl)ethanamine
CID 43223896
1-(2,4-dichloro-5-fluorophenyl)-N-(1H-imidazol-5-ylmethyl)ethanamine
CID 62999160
(1R)-N-[(3-chloro-4-fluorophenyl)methyl]-1-(4-fluorophenyl)ethanamine
CID 81350945
(1S)-1-(2-chlorophenyl)-N-(2,3-dihydro-1H-inden-5-ylmethyl)ethanamine
CID 81378308
(1R)-1-(2-chlorophenyl)-N-(2,3-dihydro-1H-inden-5-ylmethyl)ethanamine
CID 81377994
N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]prop-2-en-1-amine
CID 43231321
methyl 2-[1-(2,4-dichloro-5-fluorophenyl)ethylamino]acetate
CID 43228865
4-[[[(1R)-1-(2-chlorophenyl)ethyl]amino]methyl]-2-fluorophenol
CID 107685905
(1S)-N-[(4-chlorophenyl)methyl]-1-(2,4-dichlorophenyl)ethanamine
CID 11738554
3-[1-(2,4-dichloro-5-fluorophenyl)ethylamino]-2-methylpropan-1-ol
CID 65032240
N'-cyclopropyl-N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-N'-methylethane-1,2-diamine
CID 62975546
1-(2,4-dichloro-5-fluorophenyl)-N-[(3-ethyl-2-pyridinyl)methyl]ethanamine
CID 82733903

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dichloro-5-fluorophenyl)-N-(2,3-dihydro-1H-isoindol-5-ylmethyl)ethanamine?
The IUPAC name of 1-(2,4-dichloro-5-fluorophenyl)-N-(2,3-dihydro-1H-isoindol-5-ylmethyl)ethanamine (CID 139013842) is 1-(2,4-dichloro-5-fluorophenyl)-N-(2,3-dihydro-1H-isoindol-5-ylmethyl)ethanamine.
What is the SMILES notation for 1-(2,4-dichloro-5-fluorophenyl)-N-(2,3-dihydro-1H-isoindol-5-ylmethyl)ethanamine?
The canonical SMILES for 1-(2,4-dichloro-5-fluorophenyl)-N-(2,3-dihydro-1H-isoindol-5-ylmethyl)ethanamine is CC(NCc1ccc2c(c1)CNC2)c1cc(F)c(Cl)cc1Cl.
What is the InChIKey of 1-(2,4-dichloro-5-fluorophenyl)-N-(2,3-dihydro-1H-isoindol-5-ylmethyl)ethanamine?
The InChIKey is HKAUXWIFZMKGMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Cl2FN2/c1-10(14-5-17(20)16(19)6-15(14)18)22-7-11-2-3-12-8-21-9-13(12)4-11/h2-6,10,21-22H,7-9H2,1H3.
What are the key properties of 1-(2,4-dichloro-5-fluorophenyl)-N-(2,3-dihydro-1H-isoindol-5-ylmethyl)ethanamine?
1-(2,4-dichloro-5-fluorophenyl)-N-(2,3-dihydro-1H-isoindol-5-ylmethyl)ethanamine has a molecular weight of 339.24 g/mol, XLogP of 4.59, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dichloro-5-fluorophenyl)-N-(2,3-dihydro-1H-isoindol-5-ylmethyl)ethanamine is sourced from PubChem (CID 139013842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).