2-amino-4-[(6,7-dimethoxyisoquinolin-4-yl)methyl]phenol;ethane

C22H30N2O3 — CID 144620268

IUPAC2-amino-4-[(6,7-dimethoxyisoquinolin-4-yl)methyl]phenol;ethane
SMILESCC.CC.COc1cc2cncc(Cc3ccc(O)c(N)c3)c2cc1OC
InChIInChI=1S/C18H18N2O3.2C2H6/c1-22-17-7-13-10-20-9-12(14(13)8-18(17)23-2)5-11-3-4-16(21)15(19)6-11;2*1-2/h3-4,6-10,21H,5,19H2,1-2H3;2*1-2H3
InChIKeyDAUFGPJDIIMGQE-UHFFFAOYSA-N
MW370.49 g/mol
LogP5.18
Rot. Bonds4

About 2-amino-4-[(6,7-dimethoxyisoquinolin-4-yl)methyl]phenol;ethane

2-amino-4-[(6,7-dimethoxyisoquinolin-4-yl)methyl]phenol;ethane (PubChem CID 144620268) has the molecular formula C22H30N2O3 and a molecular weight of 370.49 g/mol. Its IUPAC name is 2-amino-4-[(6,7-dimethoxyisoquinolin-4-yl)methyl]phenol;ethane.

Molecular Properties

Compound Name2-amino-4-[(6,7-dimethoxyisoquinolin-4-yl)methyl]phenol;ethane
PubChem CID144620268
Molecular FormulaC22H30N2O3
Molecular Weight370.49 g/mol
Exact Mass370.23
IUPAC Name2-amino-4-[(6,7-dimethoxyisoquinolin-4-yl)methyl]phenol;ethane
SMILESCC.CC.COc1cc2cncc(Cc3ccc(O)c(N)c3)c2cc1OC
InChIInChI=1S/C18H18N2O3.2C2H6/c1-22-17-7-13-10-20-9-12(14(13)8-18(17)23-2)5-11-3-4-16(21)15(19)6-11;2*1-2/h3-4,6-10,21H,5,19H2,1-2H3;2*1-2H3
InChIKeyDAUFGPJDIIMGQE-UHFFFAOYSA-N
XLogP5.18
TPSA77.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.49
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[(3,4-dichlorophenyl)methyl]-6,7-dimethoxyisoquinoline;methanesulfonate
CID 53426222
7-[(6,7-dimethoxyisoquinolin-4-yl)methyl]-4-methyl-2,3-dihydro-1,4-benzoxazine
CID 74539632
4-[(2,4-diaminopyrimidin-5-yl)methyl]-2-methoxyphenol;ethane
CID 142411421
5-[(4,5-dimethyl-3-pyridinyl)methyl]-2-methoxyphenol
CID 123389699
4-[(2-chloroquinolin-3-yl)methyl]-6,7-dimethoxyisoquinoline;methane
CID 161458403
ethane;methyl 3-[5-[(6,7-dimethoxyisoquinolin-4-yl)methyl]-1,3-benzoxazol-2-yl]benzoate
CID 144620321
6-ethoxy-7-methoxy-4-(quinolin-3-ylmethyl)isoquinoline;methane
CID 159414257
2-[3-[(6,7-dimethoxyisoquinolin-4-yl)methyl]quinolin-6-yl]oxyacetic acid
CID 90117699
methyl 3-[5-[(6,7-dimethoxyisoquinolin-4-yl)methyl]-1,3-benzoxazol-2-yl]benzoate
CID 90131153
4-[(3-amino-4-ethoxy-5-methoxyphenyl)methyl]-7-ethoxyisoquinolin-8-ol;methane
CID 161062966
4-[(2-amino-6,7,8-trimethoxyquinazolin-4-yl)methyl]-2-methoxyphenol
CID 150058857
4-(6,7-dimethoxyisoquinolin-4-yl)oxyaniline
CID 143309051

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[(6,7-dimethoxyisoquinolin-4-yl)methyl]phenol;ethane?
The IUPAC name of 2-amino-4-[(6,7-dimethoxyisoquinolin-4-yl)methyl]phenol;ethane (CID 144620268) is 2-amino-4-[(6,7-dimethoxyisoquinolin-4-yl)methyl]phenol;ethane.
What is the SMILES notation for 2-amino-4-[(6,7-dimethoxyisoquinolin-4-yl)methyl]phenol;ethane?
The canonical SMILES for 2-amino-4-[(6,7-dimethoxyisoquinolin-4-yl)methyl]phenol;ethane is CC.CC.COc1cc2cncc(Cc3ccc(O)c(N)c3)c2cc1OC.
What is the InChIKey of 2-amino-4-[(6,7-dimethoxyisoquinolin-4-yl)methyl]phenol;ethane?
The InChIKey is DAUFGPJDIIMGQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O3.2C2H6/c1-22-17-7-13-10-20-9-12(14(13)8-18(17)23-2)5-11-3-4-16(21)15(19)6-11;2*1-2/h3-4,6-10,21H,5,19H2,1-2H3;2*1-2H3.
What are the key properties of 2-amino-4-[(6,7-dimethoxyisoquinolin-4-yl)methyl]phenol;ethane?
2-amino-4-[(6,7-dimethoxyisoquinolin-4-yl)methyl]phenol;ethane has a molecular weight of 370.49 g/mol, XLogP of 5.18, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[(6,7-dimethoxyisoquinolin-4-yl)methyl]phenol;ethane is sourced from PubChem (CID 144620268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).