6-chloro-2-[[4-[(prop-1-en-2-ylamino)methyl]phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-ol

C20H23ClN2O — CID 145043043

IUPAC6-chloro-2-[[4-[(prop-1-en-2-ylamino)methyl]phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-ol
SMILESC=C(C)NCc1ccc(CN2CCc3c(ccc(Cl)c3O)C2)cc1
InChIInChI=1S/C20H23ClN2O/c1-14(2)22-11-15-3-5-16(6-4-15)12-23-10-9-18-17(13-23)7-8-19(21)20(18)24/h3-8,22,24H,1,9-13H2,2H3
InChIKeyANHWFBCHPDHBSA-UHFFFAOYSA-N
MW342.87 g/mol
LogP4.23
Rot. Bonds5

About 6-chloro-2-[[4-[(prop-1-en-2-ylamino)methyl]phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-ol

6-chloro-2-[[4-[(prop-1-en-2-ylamino)methyl]phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-ol (PubChem CID 145043043) has the molecular formula C20H23ClN2O and a molecular weight of 342.87 g/mol. Its IUPAC name is 6-chloro-2-[[4-[(prop-1-en-2-ylamino)methyl]phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-ol.

Molecular Properties

Compound Name6-chloro-2-[[4-[(prop-1-en-2-ylamino)methyl]phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-ol
PubChem CID145043043
Molecular FormulaC20H23ClN2O
Molecular Weight342.87 g/mol
Exact Mass342.15
IUPAC Name6-chloro-2-[[4-[(prop-1-en-2-ylamino)methyl]phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-ol
SMILESC=C(C)NCc1ccc(CN2CCc3c(ccc(Cl)c3O)C2)cc1
InChIInChI=1S/C20H23ClN2O/c1-14(2)22-11-15-3-5-16(6-4-15)12-23-10-9-18-17(13-23)7-8-19(21)20(18)24/h3-8,22,24H,1,9-13H2,2H3
InChIKeyANHWFBCHPDHBSA-UHFFFAOYSA-N
XLogP4.23
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.87
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[[4-[(prop-1-en-2-ylamino)methyl]phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-ol?
The IUPAC name of 6-chloro-2-[[4-[(prop-1-en-2-ylamino)methyl]phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-ol (CID 145043043) is 6-chloro-2-[[4-[(prop-1-en-2-ylamino)methyl]phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-ol.
What is the SMILES notation for 6-chloro-2-[[4-[(prop-1-en-2-ylamino)methyl]phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-ol?
The canonical SMILES for 6-chloro-2-[[4-[(prop-1-en-2-ylamino)methyl]phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-ol is C=C(C)NCc1ccc(CN2CCc3c(ccc(Cl)c3O)C2)cc1.
What is the InChIKey of 6-chloro-2-[[4-[(prop-1-en-2-ylamino)methyl]phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-ol?
The InChIKey is ANHWFBCHPDHBSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN2O/c1-14(2)22-11-15-3-5-16(6-4-15)12-23-10-9-18-17(13-23)7-8-19(21)20(18)24/h3-8,22,24H,1,9-13H2,2H3.
What are the key properties of 6-chloro-2-[[4-[(prop-1-en-2-ylamino)methyl]phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-ol?
6-chloro-2-[[4-[(prop-1-en-2-ylamino)methyl]phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-ol has a molecular weight of 342.87 g/mol, XLogP of 4.23, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[[4-[(prop-1-en-2-ylamino)methyl]phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-ol is sourced from PubChem (CID 145043043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).