2-(1,3-benzodioxol-5-yl)-2-[(6-chloroquinazolin-4-yl)methylamino]ethanol

C18H16ClN3O3 — CID 54410450

IUPAC2-(1,3-benzodioxol-5-yl)-2-[(6-chloroquinazolin-4-yl)methylamino]ethanol
SMILESOCC(NCc1ncnc2ccc(Cl)cc12)c1ccc2c(c1)OCO2
InChIInChI=1S/C18H16ClN3O3/c19-12-2-3-14-13(6-12)15(22-9-21-14)7-20-16(8-23)11-1-4-17-18(5-11)25-10-24-17/h1-6,9,16,20,23H,7-8,10H2
InChIKeyVTTIKJZNCHMGGA-UHFFFAOYSA-N
MW357.80 g/mol
LogP2.84
Rot. Bonds5

About 2-(1,3-benzodioxol-5-yl)-2-[(6-chloroquinazolin-4-yl)methylamino]ethanol

2-(1,3-benzodioxol-5-yl)-2-[(6-chloroquinazolin-4-yl)methylamino]ethanol (PubChem CID 54410450) has the molecular formula C18H16ClN3O3 and a molecular weight of 357.80 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-2-[(6-chloroquinazolin-4-yl)methylamino]ethanol.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-2-[(6-chloroquinazolin-4-yl)methylamino]ethanol
PubChem CID54410450
Molecular FormulaC18H16ClN3O3
Molecular Weight357.80 g/mol
Exact Mass357.09
IUPAC Name2-(1,3-benzodioxol-5-yl)-2-[(6-chloroquinazolin-4-yl)methylamino]ethanol
SMILESOCC(NCc1ncnc2ccc(Cl)cc12)c1ccc2c(c1)OCO2
InChIInChI=1S/C18H16ClN3O3/c19-12-2-3-14-13(6-12)15(22-9-21-14)7-20-16(8-23)11-1-4-17-18(5-11)25-10-24-17/h1-6,9,16,20,23H,7-8,10H2
InChIKeyVTTIKJZNCHMGGA-UHFFFAOYSA-N
XLogP2.84
TPSA76.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.80
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(1,3-benzodioxol-5-yl)-2-[(6-chloroquinazolin-4-yl)amino]acetic acid
CID 18796662
(2R)-2-(1,3-benzodioxol-5-ylmethylamino)-2-phenylethanol
CID 107862523
(3R)-3-(1,3-benzodioxol-5-yl)-3-[(4-chlorobenzoyl)amino]propanoate
CID 7057828
2-(benzylamino)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanol
CID 61046179
N-[(6-chloroquinazolin-4-yl)methyl]aniline;hydrochloride
CID 70292326
2-(4-chlorophenyl)-2-[(6-methylquinazolin-4-yl)amino]ethanol
CID 133445213
1,3-benzodioxol-5-yl-(2,5-dichlorophenyl)methanol
CID 61082005
4-[4-(1,3-benzodioxol-5-ylmethylamino)-6-chloroquinazolin-2-yl]oxybutan-1-ol
CID 18980300
1,3-benzodioxol-5-yl-(3,4-dichlorophenyl)methanol
CID 61082396
2-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]amino]ethanol
CID 29083160
2-(1,3-benzodioxol-5-yl)propan-1-ol
CID 82075044
1-(1,3-benzodioxol-5-yl)-2-chloro-N-methylethanamine
CID 116952586

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-2-[(6-chloroquinazolin-4-yl)methylamino]ethanol?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-2-[(6-chloroquinazolin-4-yl)methylamino]ethanol (CID 54410450) is 2-(1,3-benzodioxol-5-yl)-2-[(6-chloroquinazolin-4-yl)methylamino]ethanol.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-2-[(6-chloroquinazolin-4-yl)methylamino]ethanol?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-2-[(6-chloroquinazolin-4-yl)methylamino]ethanol is OCC(NCc1ncnc2ccc(Cl)cc12)c1ccc2c(c1)OCO2.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-2-[(6-chloroquinazolin-4-yl)methylamino]ethanol?
The InChIKey is VTTIKJZNCHMGGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN3O3/c19-12-2-3-14-13(6-12)15(22-9-21-14)7-20-16(8-23)11-1-4-17-18(5-11)25-10-24-17/h1-6,9,16,20,23H,7-8,10H2.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-2-[(6-chloroquinazolin-4-yl)methylamino]ethanol?
2-(1,3-benzodioxol-5-yl)-2-[(6-chloroquinazolin-4-yl)methylamino]ethanol has a molecular weight of 357.80 g/mol, XLogP of 2.84, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-2-[(6-chloroquinazolin-4-yl)methylamino]ethanol is sourced from PubChem (CID 54410450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).