N-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-8-nitroisoquinolin-5-amine

C19H19FN4O2 — CID 133314865

IUPACN-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-8-nitroisoquinolin-5-amine
SMILESCN(C)Cc1cc(CNc2ccc([N+](=O)[O-])c3cnccc23)ccc1F
InChIInChI=1S/C19H19FN4O2/c1-23(2)12-14-9-13(3-4-17(14)20)10-22-18-5-6-19(24(25)26)16-11-21-8-7-15(16)18/h3-9,11,22H,10,12H2,1-2H3
InChIKeyDLJLZMZZTOHEMY-UHFFFAOYSA-N
MW354.39 g/mol
LogP3.96
Rot. Bonds6

About N-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-8-nitroisoquinolin-5-amine

N-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-8-nitroisoquinolin-5-amine (PubChem CID 133314865) has the molecular formula C19H19FN4O2 and a molecular weight of 354.39 g/mol. Its IUPAC name is N-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-8-nitroisoquinolin-5-amine.

Molecular Properties

Compound NameN-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-8-nitroisoquinolin-5-amine
PubChem CID133314865
Molecular FormulaC19H19FN4O2
Molecular Weight354.39 g/mol
Exact Mass354.15
IUPAC NameN-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-8-nitroisoquinolin-5-amine
SMILESCN(C)Cc1cc(CNc2ccc([N+](=O)[O-])c3cnccc23)ccc1F
InChIInChI=1S/C19H19FN4O2/c1-23(2)12-14-9-13(3-4-17(14)20)10-22-18-5-6-19(24(25)26)16-11-21-8-7-15(16)18/h3-9,11,22H,10,12H2,1-2H3
InChIKeyDLJLZMZZTOHEMY-UHFFFAOYSA-N
XLogP3.96
TPSA71.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.39
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(2-fluorophenyl)methyl]-8-nitroisoquinolin-5-amine
CID 26452304
4-chloro-N-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-2-nitroaniline
CID 133314887
(1S)-1-[4-[[(8-nitroisoquinolin-5-yl)amino]methyl]phenyl]ethanol
CID 94497975
8-nitro-N-(1H-pyrazol-4-ylmethyl)isoquinolin-5-amine
CID 61000500
N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-8-nitroisoquinolin-5-amine
CID 60506016
8-nitro-N-(3,3,3-trifluoropropyl)isoquinolin-5-amine
CID 63227223
N-(2,2-difluoroethyl)-8-nitroisoquinolin-5-amine
CID 79099061
4-[[4-[(dimethylamino)methyl]-3-fluorophenyl]methylamino]-3-nitrobenzenesulfonamide
CID 133411459
N'-methyl-N-(8-nitroisoquinolin-5-yl)-N'-propan-2-ylethane-1,2-diamine
CID 62640892
N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-8-nitroisoquinolin-5-amine
CID 166183726
5-nitro-N-(1H-pyrazol-4-ylmethyl)isoquinolin-8-amine
CID 103141399
N-[[4-[(dimethylamino)methyl]-3-fluorophenyl]methyl]-4-fluoro-5-methoxy-2-nitroaniline
CID 133411347

Frequently Asked Questions

What is the IUPAC name of N-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-8-nitroisoquinolin-5-amine?
The IUPAC name of N-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-8-nitroisoquinolin-5-amine (CID 133314865) is N-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-8-nitroisoquinolin-5-amine.
What is the SMILES notation for N-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-8-nitroisoquinolin-5-amine?
The canonical SMILES for N-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-8-nitroisoquinolin-5-amine is CN(C)Cc1cc(CNc2ccc([N+](=O)[O-])c3cnccc23)ccc1F.
What is the InChIKey of N-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-8-nitroisoquinolin-5-amine?
The InChIKey is DLJLZMZZTOHEMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN4O2/c1-23(2)12-14-9-13(3-4-17(14)20)10-22-18-5-6-19(24(25)26)16-11-21-8-7-15(16)18/h3-9,11,22H,10,12H2,1-2H3.
What are the key properties of N-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-8-nitroisoquinolin-5-amine?
N-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-8-nitroisoquinolin-5-amine has a molecular weight of 354.39 g/mol, XLogP of 3.96, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-8-nitroisoquinolin-5-amine is sourced from PubChem (CID 133314865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).