[4-[2-[(1-chloroisoquinolin-3-yl)amino]ethyl]phenyl]methanol

C18H17ClN2O — CID 133455351

IUPAC[4-[2-[(1-chloroisoquinolin-3-yl)amino]ethyl]phenyl]methanol
SMILESOCc1ccc(CCNc2cc3ccccc3c(Cl)n2)cc1
InChIInChI=1S/C18H17ClN2O/c19-18-16-4-2-1-3-15(16)11-17(21-18)20-10-9-13-5-7-14(12-22)8-6-13/h1-8,11,22H,9-10,12H2,(H,20,21)
InChIKeyRMMHQMVJNGBELM-UHFFFAOYSA-N
MW312.80 g/mol
LogP4.04
Rot. Bonds5

About [4-[2-[(1-chloroisoquinolin-3-yl)amino]ethyl]phenyl]methanol

[4-[2-[(1-chloroisoquinolin-3-yl)amino]ethyl]phenyl]methanol (PubChem CID 133455351) has the molecular formula C18H17ClN2O and a molecular weight of 312.80 g/mol. Its IUPAC name is [4-[2-[(1-chloroisoquinolin-3-yl)amino]ethyl]phenyl]methanol.

Molecular Properties

Compound Name[4-[2-[(1-chloroisoquinolin-3-yl)amino]ethyl]phenyl]methanol
PubChem CID133455351
Molecular FormulaC18H17ClN2O
Molecular Weight312.80 g/mol
Exact Mass312.10
IUPAC Name[4-[2-[(1-chloroisoquinolin-3-yl)amino]ethyl]phenyl]methanol
SMILESOCc1ccc(CCNc2cc3ccccc3c(Cl)n2)cc1
InChIInChI=1S/C18H17ClN2O/c19-18-16-4-2-1-3-15(16)11-17(21-18)20-10-9-13-5-7-14(12-22)8-6-13/h1-8,11,22H,9-10,12H2,(H,20,21)
InChIKeyRMMHQMVJNGBELM-UHFFFAOYSA-N
XLogP4.04
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.80
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

1-chloro-N-(2-methylsulfanylethyl)isoquinolin-3-amine
CID 133391738
N-(1-chloroisoquinolin-3-yl)-N',N'-diethylethane-1,2-diamine
CID 133381320
1-chloro-N-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]isoquinolin-3-amine
CID 133323288
2-[(1-chloroisoquinolin-3-yl)amino]-N-propylacetamide
CID 133383027
N-[2-[(1-chloroisoquinolin-3-yl)amino]ethyl]pyridine-3-carboxamide
CID 60505668
[4-[2-[[2-(methoxymethyl)-6-methylpyrimidin-4-yl]amino]ethyl]phenyl]methanol
CID 133434753
N-[2-(4-chlorophenyl)ethyl]naphthalen-1-amine
CID 54795955
N-[2-[(1-chloroisoquinolin-3-yl)amino]ethyl]-N-methylthiophene-2-sulfonamide
CID 133387627
4-N-benzyl-6-N-[2-(4-chlorophenyl)ethyl]-2-methylpyrimidine-4,6-diamine
CID 112871519
4-N-[2-(4-chlorophenyl)ethyl]-6-N,2-diethylpyrimidine-4,6-diamine
CID 80939872
4-[2-[[2-amino-6-(isoquinolin-1-ylamino)pyrimidin-4-yl]amino]ethyl]phenol
CID 117087556
7-chloro-4-methyl-N-(2-phenylethyl)quinolin-2-amine
CID 871628

Frequently Asked Questions

What is the IUPAC name of [4-[2-[(1-chloroisoquinolin-3-yl)amino]ethyl]phenyl]methanol?
The IUPAC name of [4-[2-[(1-chloroisoquinolin-3-yl)amino]ethyl]phenyl]methanol (CID 133455351) is [4-[2-[(1-chloroisoquinolin-3-yl)amino]ethyl]phenyl]methanol.
What is the SMILES notation for [4-[2-[(1-chloroisoquinolin-3-yl)amino]ethyl]phenyl]methanol?
The canonical SMILES for [4-[2-[(1-chloroisoquinolin-3-yl)amino]ethyl]phenyl]methanol is OCc1ccc(CCNc2cc3ccccc3c(Cl)n2)cc1.
What is the InChIKey of [4-[2-[(1-chloroisoquinolin-3-yl)amino]ethyl]phenyl]methanol?
The InChIKey is RMMHQMVJNGBELM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O/c19-18-16-4-2-1-3-15(16)11-17(21-18)20-10-9-13-5-7-14(12-22)8-6-13/h1-8,11,22H,9-10,12H2,(H,20,21).
What are the key properties of [4-[2-[(1-chloroisoquinolin-3-yl)amino]ethyl]phenyl]methanol?
[4-[2-[(1-chloroisoquinolin-3-yl)amino]ethyl]phenyl]methanol has a molecular weight of 312.80 g/mol, XLogP of 4.04, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[(1-chloroisoquinolin-3-yl)amino]ethyl]phenyl]methanol is sourced from PubChem (CID 133455351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).