(5-chloro-2,3-dihydro-1,4-benzodioxin-3-yl)methanamine

C9H10ClNO2 — CID 167726638

IUPAC(5-chloro-2,3-dihydro-1,4-benzodioxin-3-yl)methanamine
SMILESNCC1COc2cccc(Cl)c2O1
InChIInChI=1S/C9H10ClNO2/c10-7-2-1-3-8-9(7)13-6(4-11)5-12-8/h1-3,6H,4-5,11H2
InChIKeyWLOPYJQUFQMMSN-UHFFFAOYSA-N
MW199.64 g/mol
LogP1.44
Rot. Bonds1

About (5-chloro-2,3-dihydro-1,4-benzodioxin-3-yl)methanamine

(5-chloro-2,3-dihydro-1,4-benzodioxin-3-yl)methanamine (PubChem CID 167726638) has the molecular formula C9H10ClNO2 and a molecular weight of 199.64 g/mol. Its IUPAC name is (5-chloro-2,3-dihydro-1,4-benzodioxin-3-yl)methanamine.

Molecular Properties

Compound Name(5-chloro-2,3-dihydro-1,4-benzodioxin-3-yl)methanamine
PubChem CID167726638
Molecular FormulaC9H10ClNO2
Molecular Weight199.64 g/mol
Exact Mass199.04
IUPAC Name(5-chloro-2,3-dihydro-1,4-benzodioxin-3-yl)methanamine
SMILESNCC1COc2cccc(Cl)c2O1
InChIInChI=1S/C9H10ClNO2/c10-7-2-1-3-8-9(7)13-6(4-11)5-12-8/h1-3,6H,4-5,11H2
InChIKeyWLOPYJQUFQMMSN-UHFFFAOYSA-N
XLogP1.44
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.64
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(3S)-5-[2,6-dichloro-4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine
CID 58733951
2-[5-(2-chlorophenyl)-2,3-dihydro-1,4-benzodioxin-3-yl]ethanamine
CID 69258568
[(3S)-7-chloro-5-(2,6-dimethylphenyl)-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine
CID 12002111
2,3-dihydro-1,4-benzodioxin-3-ylmethanamine
CID 15053
[(3S)-5-(2-chloro-6-fluorophenyl)-7-fluoro-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine
CID 58733950
[(3S)-5-(2-chlorophenyl)-7-fluoro-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine
CID 25026657
[5-(2-methoxyphenyl)-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine
CID 12002315
(2S)-2-(aminomethyl)-8-(2,6-dichlorophenyl)-6-fluoro-2,3-dihydro-1,4-benzodioxin-5-ol
CID 25026463
[(3S)-5-(2,5-difluorophenyl)-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine
CID 59004955
[7-(2,3-dichlorophenyl)-2,3-dihydro-1-benzofuran-2-yl]methanamine
CID 69112690
(2S)-2-(aminomethyl)-8-(2-chlorophenyl)-6-fluoro-2,3-dihydro-1,4-benzodioxin-5-ol
CID 25026658
[(2R)-7-(2-chlorophenyl)-2,3-dihydro-1-benzofuran-2-yl]methanamine
CID 11964054

Frequently Asked Questions

What is the IUPAC name of (5-chloro-2,3-dihydro-1,4-benzodioxin-3-yl)methanamine?
The IUPAC name of (5-chloro-2,3-dihydro-1,4-benzodioxin-3-yl)methanamine (CID 167726638) is (5-chloro-2,3-dihydro-1,4-benzodioxin-3-yl)methanamine.
What is the SMILES notation for (5-chloro-2,3-dihydro-1,4-benzodioxin-3-yl)methanamine?
The canonical SMILES for (5-chloro-2,3-dihydro-1,4-benzodioxin-3-yl)methanamine is NCC1COc2cccc(Cl)c2O1.
What is the InChIKey of (5-chloro-2,3-dihydro-1,4-benzodioxin-3-yl)methanamine?
The InChIKey is WLOPYJQUFQMMSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClNO2/c10-7-2-1-3-8-9(7)13-6(4-11)5-12-8/h1-3,6H,4-5,11H2.
What are the key properties of (5-chloro-2,3-dihydro-1,4-benzodioxin-3-yl)methanamine?
(5-chloro-2,3-dihydro-1,4-benzodioxin-3-yl)methanamine has a molecular weight of 199.64 g/mol, XLogP of 1.44, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-2,3-dihydro-1,4-benzodioxin-3-yl)methanamine is sourced from PubChem (CID 167726638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).