3-(2-chlorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-amine

C17H18ClNO2 — CID 2825472

IUPAC3-(2-chlorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-amine
SMILESNC(CCc1ccccc1Cl)c1ccc2c(c1)OCCO2
InChIInChI=1S/C17H18ClNO2/c18-14-4-2-1-3-12(14)5-7-15(19)13-6-8-16-17(11-13)21-10-9-20-16/h1-4,6,8,11,15H,5,7,9-10,19H2
InChIKeyPXQCFNWBPKTEEW-UHFFFAOYSA-N
MW303.79 g/mol
LogP3.74
Rot. Bonds4

About 3-(2-chlorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-amine

3-(2-chlorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-amine (PubChem CID 2825472) has the molecular formula C17H18ClNO2 and a molecular weight of 303.79 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-amine.

Molecular Properties

Compound Name3-(2-chlorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-amine
PubChem CID2825472
Molecular FormulaC17H18ClNO2
Molecular Weight303.79 g/mol
Exact Mass303.10
IUPAC Name3-(2-chlorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-amine
SMILESNC(CCc1ccccc1Cl)c1ccc2c(c1)OCCO2
InChIInChI=1S/C17H18ClNO2/c18-14-4-2-1-3-12(14)5-7-15(19)13-6-8-16-17(11-13)21-10-9-20-16/h1-4,6,8,11,15H,5,7,9-10,19H2
InChIKeyPXQCFNWBPKTEEW-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

[(1R)-3-(2-chlorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]azanium
CID 6934712
[(1S)-3-(2-chlorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]azanium
CID 6934710
(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)pentane-1,5-diamine
CID 171226610
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methoxypropan-1-amine
CID 62790727
(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)butane-1,4-diamine;hydrochloride
CID 171207035
(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)hexan-1-amine
CID 28979698
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-methoxyphenyl)propan-1-amine;hydron;chloride
CID 51056094
4-amino-4-(2,3-dihydro-1,4-benzodioxin-6-yl)butanenitrile
CID 116939964
(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethane-1,2-diamine;hydrochloride
CID 171226605
1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-phenylpropan-1-amine
CID 43330426
[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-phenylpropyl]azanium
CID 6934705
2-(2-chlorophenyl)-N-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]acetamide
CID 124892016

Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-amine?
The IUPAC name of 3-(2-chlorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-amine (CID 2825472) is 3-(2-chlorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-amine.
What is the SMILES notation for 3-(2-chlorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-amine?
The canonical SMILES for 3-(2-chlorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-amine is NC(CCc1ccccc1Cl)c1ccc2c(c1)OCCO2.
What is the InChIKey of 3-(2-chlorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-amine?
The InChIKey is PXQCFNWBPKTEEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClNO2/c18-14-4-2-1-3-12(14)5-7-15(19)13-6-8-16-17(11-13)21-10-9-20-16/h1-4,6,8,11,15H,5,7,9-10,19H2.
What are the key properties of 3-(2-chlorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-amine?
3-(2-chlorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-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 3-(2-chlorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-amine is sourced from PubChem (CID 2825472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).