(6-chloro-4H-1,3-benzodioxin-2-yl)methanamine

C9H10ClNO2 — CID 115062690

IUPAC(6-chloro-4H-1,3-benzodioxin-2-yl)methanamine
SMILESNCC1OCc2cc(Cl)ccc2O1
InChIInChI=1S/C9H10ClNO2/c10-7-1-2-8-6(3-7)5-12-9(4-11)13-8/h1-3,9H,4-5,11H2
InChIKeyIKQZCJQWSVAPCR-UHFFFAOYSA-N
MW199.64 g/mol
LogP1.53
Rot. Bonds1

About (6-chloro-4H-1,3-benzodioxin-2-yl)methanamine

(6-chloro-4H-1,3-benzodioxin-2-yl)methanamine (PubChem CID 115062690) has the molecular formula C9H10ClNO2 and a molecular weight of 199.64 g/mol. Its IUPAC name is (6-chloro-4H-1,3-benzodioxin-2-yl)methanamine.

Molecular Properties

Compound Name(6-chloro-4H-1,3-benzodioxin-2-yl)methanamine
PubChem CID115062690
Molecular FormulaC9H10ClNO2
Molecular Weight199.64 g/mol
Exact Mass199.04
IUPAC Name(6-chloro-4H-1,3-benzodioxin-2-yl)methanamine
SMILESNCC1OCc2cc(Cl)ccc2O1
InChIInChI=1S/C9H10ClNO2/c10-7-1-2-8-6(3-7)5-12-9(4-11)13-8/h1-3,9H,4-5,11H2
InChIKeyIKQZCJQWSVAPCR-UHFFFAOYSA-N
XLogP1.53
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 ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(6-chloro-4H-1,3-benzodioxin-2-yl)methanol
CID 115062747
3-(6-chloro-4H-1,3-benzodioxin-2-yl)propanoic acid
CID 115062714
[(2S)-5-chloro-2,3-dihydro-1-benzofuran-2-yl]methanamine
CID 40566108
5-chloro-2,3-dihydro-1-benzofuran-2-carboxamide
CID 42920084
(2S)-2-bromo-5-chloro-2,3-dihydro-1-benzofuran
CID 142930046
4-[(7-chloro-1,5-dihydro-2,4-benzodioxepin-3-yl)methyl]piperidine
CID 115062623
(2R)-6-chloro-3,4-dihydro-2H-chromene-2-carboxamide
CID 66893695
[4-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]morpholin-2-yl]methanamine
CID 114398605
6-chloro-4H-1,3-benzodioxin-2-one
CID 84769509
[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[(2S)-5-chloro-2,3-dihydro-1-benzofuran-2-yl]methanone
CID 125134561
1-(5-chloro-2,3-dihydro-1-benzofuran-2-yl)ethanone
CID 67297085
[(3S)-6-chloro-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine;sulfane
CID 159919789

Frequently Asked Questions

What is the IUPAC name of (6-chloro-4H-1,3-benzodioxin-2-yl)methanamine?
The IUPAC name of (6-chloro-4H-1,3-benzodioxin-2-yl)methanamine (CID 115062690) is (6-chloro-4H-1,3-benzodioxin-2-yl)methanamine.
What is the SMILES notation for (6-chloro-4H-1,3-benzodioxin-2-yl)methanamine?
The canonical SMILES for (6-chloro-4H-1,3-benzodioxin-2-yl)methanamine is NCC1OCc2cc(Cl)ccc2O1.
What is the InChIKey of (6-chloro-4H-1,3-benzodioxin-2-yl)methanamine?
The InChIKey is IKQZCJQWSVAPCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClNO2/c10-7-1-2-8-6(3-7)5-12-9(4-11)13-8/h1-3,9H,4-5,11H2.
What are the key properties of (6-chloro-4H-1,3-benzodioxin-2-yl)methanamine?
(6-chloro-4H-1,3-benzodioxin-2-yl)methanamine has a molecular weight of 199.64 g/mol, XLogP of 1.53, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-4H-1,3-benzodioxin-2-yl)methanamine is sourced from PubChem (CID 115062690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).