4-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-3-phenylbutan-1-ol

C19H22ClNO3 — CID 111449046

IUPAC4-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-3-phenylbutan-1-ol
SMILESOCCC(CNCc1cc(Cl)c2c(c1)OCCO2)c1ccccc1
InChIInChI=1S/C19H22ClNO3/c20-17-10-14(11-18-19(17)24-9-8-23-18)12-21-13-16(6-7-22)15-4-2-1-3-5-15/h1-5,10-11,16,21-22H,6-9,12-13H2
InChIKeyRRQNEHCAFCIKGT-UHFFFAOYSA-N
MW347.84 g/mol
LogP3.37
Rot. Bonds7

About 4-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-3-phenylbutan-1-ol

4-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-3-phenylbutan-1-ol (PubChem CID 111449046) has the molecular formula C19H22ClNO3 and a molecular weight of 347.84 g/mol. Its IUPAC name is 4-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-3-phenylbutan-1-ol.

Molecular Properties

Compound Name4-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-3-phenylbutan-1-ol
PubChem CID111449046
Molecular FormulaC19H22ClNO3
Molecular Weight347.84 g/mol
Exact Mass347.13
IUPAC Name4-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-3-phenylbutan-1-ol
SMILESOCCC(CNCc1cc(Cl)c2c(c1)OCCO2)c1ccccc1
InChIInChI=1S/C19H22ClNO3/c20-17-10-14(11-18-19(17)24-9-8-23-18)12-21-13-16(6-7-22)15-4-2-1-3-5-15/h1-5,10-11,16,21-22H,6-9,12-13H2
InChIKeyRRQNEHCAFCIKGT-UHFFFAOYSA-N
XLogP3.37
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.84
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-3-phenylbutan-1-ol with MolForge

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Related Compounds

N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-methylpropan-1-amine
CID 43087517
3-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]butan-1-ol
CID 78997976
3-[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]amino]-2-phenylpropanoic acid
CID 119254909
1-N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-N,2-N-dimethylpropane-1,2-diamine
CID 54913380
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(2-fluorophenyl)methanamine
CID 43217071
4-[(4-fluorophenyl)methylamino]-3-phenylbutan-1-ol
CID 111449004
2-[3-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]propoxy]ethanol
CID 103992734
N-[2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-2-oxo-1-phenylethyl]benzamide
CID 78865213
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(4-fluorophenyl)-phenylmethyl]acetamide
CID 55583550
(2R)-2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]-2-phenylacetamide
CID 33479250
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-thiophen-2-ylmethanamine
CID 43217065
1-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine;hydroiodide
CID 109409986

Frequently Asked Questions

What is the IUPAC name of 4-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-3-phenylbutan-1-ol?
The IUPAC name of 4-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-3-phenylbutan-1-ol (CID 111449046) is 4-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-3-phenylbutan-1-ol.
What is the SMILES notation for 4-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-3-phenylbutan-1-ol?
The canonical SMILES for 4-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-3-phenylbutan-1-ol is OCCC(CNCc1cc(Cl)c2c(c1)OCCO2)c1ccccc1.
What is the InChIKey of 4-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-3-phenylbutan-1-ol?
The InChIKey is RRQNEHCAFCIKGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClNO3/c20-17-10-14(11-18-19(17)24-9-8-23-18)12-21-13-16(6-7-22)15-4-2-1-3-5-15/h1-5,10-11,16,21-22H,6-9,12-13H2.
What are the key properties of 4-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-3-phenylbutan-1-ol?
4-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-3-phenylbutan-1-ol has a molecular weight of 347.84 g/mol, XLogP of 3.37, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-3-phenylbutan-1-ol is sourced from PubChem (CID 111449046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).