1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-phenylpropan-1-amine

C17H18ClNO2 — CID 43330426

IUPAC1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-phenylpropan-1-amine
SMILESNC(CCc1ccccc1)c1cc2c(cc1Cl)OCCO2
InChIInChI=1S/C17H18ClNO2/c18-14-11-17-16(20-8-9-21-17)10-13(14)15(19)7-6-12-4-2-1-3-5-12/h1-5,10-11,15H,6-9,19H2
InChIKeyQKLWFJIMOYKRMC-UHFFFAOYSA-N
MW303.79 g/mol
LogP3.74
Rot. Bonds4

About 1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-phenylpropan-1-amine

1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-phenylpropan-1-amine (PubChem CID 43330426) has the molecular formula C17H18ClNO2 and a molecular weight of 303.79 g/mol. Its IUPAC name is 1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-phenylpropan-1-amine.

Molecular Properties

Compound Name1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-phenylpropan-1-amine
PubChem CID43330426
Molecular FormulaC17H18ClNO2
Molecular Weight303.79 g/mol
Exact Mass303.10
IUPAC Name1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-phenylpropan-1-amine
SMILESNC(CCc1ccccc1)c1cc2c(cc1Cl)OCCO2
InChIInChI=1S/C17H18ClNO2/c18-14-11-17-16(20-8-9-21-17)10-13(14)15(19)7-6-12-4-2-1-3-5-12/h1-5,10-11,15H,6-9,19H2
InChIKeyQKLWFJIMOYKRMC-UHFFFAOYSA-N
XLogP3.74
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.79
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-chlorophenyl)-3-phenylpropan-1-amine
CID 54014885
1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-cyclopentylpropan-1-amine
CID 43152782
3-(2-chlorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-amine
CID 2825472
(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-(2,6-dichlorophenyl)methanamine
CID 43330448
(1R)-1-(6-chloro-1,3-benzodioxol-5-yl)-4-methylpentan-1-amine;hydrochloride
CID 171215167
(1R)-1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethanamine
CID 82758605
N-[(1S)-1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-phenylacetamide
CID 7311230
3-amino-3-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propanoic acid
CID 117431951
3-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)butan-1-amine
CID 117356386
6-chloro-7-[chloro-(2-chlorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 63432735
1-(2,5-dichlorophenyl)-3-(2,3-dihydro-1-benzofuran-5-yl)propan-1-amine
CID 115864532
1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-cyclopropylethanamine
CID 55031996

Frequently Asked Questions

What is the IUPAC name of 1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-phenylpropan-1-amine?
The IUPAC name of 1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-phenylpropan-1-amine (CID 43330426) is 1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-phenylpropan-1-amine.
What is the SMILES notation for 1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-phenylpropan-1-amine?
The canonical SMILES for 1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-phenylpropan-1-amine is NC(CCc1ccccc1)c1cc2c(cc1Cl)OCCO2.
What is the InChIKey of 1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-phenylpropan-1-amine?
The InChIKey is QKLWFJIMOYKRMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClNO2/c18-14-11-17-16(20-8-9-21-17)10-13(14)15(19)7-6-12-4-2-1-3-5-12/h1-5,10-11,15H,6-9,19H2.
What are the key properties of 1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-phenylpropan-1-amine?
1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-phenylpropan-1-amine has a molecular weight of 303.79 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-phenylpropan-1-amine is sourced from PubChem (CID 43330426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).