(1S)-1-[4-[[(8-nitroisoquinolin-5-yl)amino]methyl]phenyl]ethanol

C18H17N3O3 — CID 94497975

IUPAC(1S)-1-[4-[[(8-nitroisoquinolin-5-yl)amino]methyl]phenyl]ethanol
SMILESC[C@H](O)c1ccc(CNc2ccc([N+](=O)[O-])c3cnccc23)cc1
InChIInChI=1S/C18H17N3O3/c1-12(22)14-4-2-13(3-5-14)10-20-17-6-7-18(21(23)24)16-11-19-9-8-15(16)17/h2-9,11-12,20,22H,10H2,1H3/t12-/m0/s1
InChIKeyIIUFRXFBISBRJT-LBPRGKRZSA-N
MW323.35 g/mol
LogP3.81
Rot. Bonds5

About (1S)-1-[4-[[(8-nitroisoquinolin-5-yl)amino]methyl]phenyl]ethanol

(1S)-1-[4-[[(8-nitroisoquinolin-5-yl)amino]methyl]phenyl]ethanol (PubChem CID 94497975) has the molecular formula C18H17N3O3 and a molecular weight of 323.35 g/mol. Its IUPAC name is (1S)-1-[4-[[(8-nitroisoquinolin-5-yl)amino]methyl]phenyl]ethanol.

Molecular Properties

Compound Name(1S)-1-[4-[[(8-nitroisoquinolin-5-yl)amino]methyl]phenyl]ethanol
PubChem CID94497975
Molecular FormulaC18H17N3O3
Molecular Weight323.35 g/mol
Exact Mass323.13
IUPAC Name(1S)-1-[4-[[(8-nitroisoquinolin-5-yl)amino]methyl]phenyl]ethanol
SMILESC[C@H](O)c1ccc(CNc2ccc([N+](=O)[O-])c3cnccc23)cc1
InChIInChI=1S/C18H17N3O3/c1-12(22)14-4-2-13(3-5-14)10-20-17-6-7-18(21(23)24)16-11-19-9-8-15(16)17/h2-9,11-12,20,22H,10H2,1H3/t12-/m0/s1
InChIKeyIIUFRXFBISBRJT-LBPRGKRZSA-N
XLogP3.81
TPSA88.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 53.81
H-Bond Donors ≤ 52
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

3-amino-4-[(8-nitroisoquinolin-5-yl)amino]butan-2-ol
CID 64541070
2-methyl-3-[(8-nitroisoquinolin-5-yl)amino]propanoic acid
CID 62676610
8-nitro-N-(1H-pyrazol-4-ylmethyl)isoquinolin-5-amine
CID 61000500
N-(4-methylpentyl)-8-nitroisoquinolin-5-amine
CID 60746317
N-(2-ethylbutyl)-8-nitroisoquinolin-5-amine
CID 115613221
N-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-8-nitroisoquinolin-5-amine
CID 133314865
N-(2,2-difluoroethyl)-8-nitroisoquinolin-5-amine
CID 79099061
N-[2-[(8-nitroisoquinolin-5-yl)amino]ethyl]acetamide
CID 43397796
1-N-(8-nitroisoquinolin-5-yl)butane-1,2-diamine
CID 55228583
N-methyl-2-[(8-nitroisoquinolin-5-yl)amino]acetamide
CID 43386255
N'-methyl-N-(8-nitroisoquinolin-5-yl)-N'-propan-2-ylethane-1,2-diamine
CID 62640892
N-butan-2-yl-8-nitroisoquinolin-5-amine
CID 43386182

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[4-[[(8-nitroisoquinolin-5-yl)amino]methyl]phenyl]ethanol?
The IUPAC name of (1S)-1-[4-[[(8-nitroisoquinolin-5-yl)amino]methyl]phenyl]ethanol (CID 94497975) is (1S)-1-[4-[[(8-nitroisoquinolin-5-yl)amino]methyl]phenyl]ethanol.
What is the SMILES notation for (1S)-1-[4-[[(8-nitroisoquinolin-5-yl)amino]methyl]phenyl]ethanol?
The canonical SMILES for (1S)-1-[4-[[(8-nitroisoquinolin-5-yl)amino]methyl]phenyl]ethanol is C[C@H](O)c1ccc(CNc2ccc([N+](=O)[O-])c3cnccc23)cc1.
What is the InChIKey of (1S)-1-[4-[[(8-nitroisoquinolin-5-yl)amino]methyl]phenyl]ethanol?
The InChIKey is IIUFRXFBISBRJT-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H17N3O3/c1-12(22)14-4-2-13(3-5-14)10-20-17-6-7-18(21(23)24)16-11-19-9-8-15(16)17/h2-9,11-12,20,22H,10H2,1H3/t12-/m0/s1.
What are the key properties of (1S)-1-[4-[[(8-nitroisoquinolin-5-yl)amino]methyl]phenyl]ethanol?
(1S)-1-[4-[[(8-nitroisoquinolin-5-yl)amino]methyl]phenyl]ethanol has a molecular weight of 323.35 g/mol, XLogP of 3.81, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[4-[[(8-nitroisoquinolin-5-yl)amino]methyl]phenyl]ethanol is sourced from PubChem (CID 94497975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).