5-[(1-aminocyclopropyl)methyl]-6-chloro-2,3-dihydro-1,4-benzodioxin-7-ol

C12H14ClNO3 — CID 117392338

IUPAC5-[(1-aminocyclopropyl)methyl]-6-chloro-2,3-dihydro-1,4-benzodioxin-7-ol
SMILESNC1(Cc2c(Cl)c(O)cc3c2OCCO3)CC1
InChIInChI=1S/C12H14ClNO3/c13-10-7(6-12(14)1-2-12)11-9(5-8(10)15)16-3-4-17-11/h5,15H,1-4,6,14H2
InChIKeyMOHMQMHTYDNGEA-UHFFFAOYSA-N
MW255.70 g/mol
LogP1.85
Rot. Bonds2

About 5-[(1-aminocyclopropyl)methyl]-6-chloro-2,3-dihydro-1,4-benzodioxin-7-ol

5-[(1-aminocyclopropyl)methyl]-6-chloro-2,3-dihydro-1,4-benzodioxin-7-ol (PubChem CID 117392338) has the molecular formula C12H14ClNO3 and a molecular weight of 255.70 g/mol. Its IUPAC name is 5-[(1-aminocyclopropyl)methyl]-6-chloro-2,3-dihydro-1,4-benzodioxin-7-ol.

Molecular Properties

Compound Name5-[(1-aminocyclopropyl)methyl]-6-chloro-2,3-dihydro-1,4-benzodioxin-7-ol
PubChem CID117392338
Molecular FormulaC12H14ClNO3
Molecular Weight255.70 g/mol
Exact Mass255.07
IUPAC Name5-[(1-aminocyclopropyl)methyl]-6-chloro-2,3-dihydro-1,4-benzodioxin-7-ol
SMILESNC1(Cc2c(Cl)c(O)cc3c2OCCO3)CC1
InChIInChI=1S/C12H14ClNO3/c13-10-7(6-12(14)1-2-12)11-9(5-8(10)15)16-3-4-17-11/h5,15H,1-4,6,14H2
InChIKeyMOHMQMHTYDNGEA-UHFFFAOYSA-N
XLogP1.85
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.70
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-(4-aminobutyl)-6-chloro-2,3-dihydro-1,4-benzodioxin-7-ol
CID 117397732
5-(1-aminocyclohexyl)-6-chloro-2,3-dihydro-1,4-benzodioxin-7-ol
CID 117456215
1-[(7-chloro-5-propan-2-yl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]cyclopropan-1-amine
CID 117452712
6-chloro-5-(isocyanatomethyl)-2,3-dihydro-1,4-benzodioxin-7-ol
CID 117355985
1-[(7-bromo-6-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)methyl]cyclopropan-1-amine
CID 117499282
6-chloro-5-(1-hydroxypropan-2-yl)-2,3-dihydro-1,4-benzodioxin-7-ol
CID 117363752
6-chloro-5-(2-piperazin-1-ylethyl)-2,3-dihydro-1,4-benzodioxin-7-ol
CID 117481309
3-[(1-aminocyclopropyl)methyl]-2-chloro-4,5-dimethoxyphenol
CID 117397604
1-[(7-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)methyl]cyclopropan-1-amine
CID 117312717
6-chloro-5-(piperidin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxin-7-ol
CID 117456202
6-ethyl-2,3-dihydro-1,4-benzodioxine-5,7-diol
CID 90370994
2-amino-2-(6-chloro-7-hydroxy-2,3-dihydro-1,4-benzodioxin-5-yl)acetic acid
CID 117403201

Frequently Asked Questions

What is the IUPAC name of 5-[(1-aminocyclopropyl)methyl]-6-chloro-2,3-dihydro-1,4-benzodioxin-7-ol?
The IUPAC name of 5-[(1-aminocyclopropyl)methyl]-6-chloro-2,3-dihydro-1,4-benzodioxin-7-ol (CID 117392338) is 5-[(1-aminocyclopropyl)methyl]-6-chloro-2,3-dihydro-1,4-benzodioxin-7-ol.
What is the SMILES notation for 5-[(1-aminocyclopropyl)methyl]-6-chloro-2,3-dihydro-1,4-benzodioxin-7-ol?
The canonical SMILES for 5-[(1-aminocyclopropyl)methyl]-6-chloro-2,3-dihydro-1,4-benzodioxin-7-ol is NC1(Cc2c(Cl)c(O)cc3c2OCCO3)CC1.
What is the InChIKey of 5-[(1-aminocyclopropyl)methyl]-6-chloro-2,3-dihydro-1,4-benzodioxin-7-ol?
The InChIKey is MOHMQMHTYDNGEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO3/c13-10-7(6-12(14)1-2-12)11-9(5-8(10)15)16-3-4-17-11/h5,15H,1-4,6,14H2.
What are the key properties of 5-[(1-aminocyclopropyl)methyl]-6-chloro-2,3-dihydro-1,4-benzodioxin-7-ol?
5-[(1-aminocyclopropyl)methyl]-6-chloro-2,3-dihydro-1,4-benzodioxin-7-ol has a molecular weight of 255.70 g/mol, XLogP of 1.85, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1-aminocyclopropyl)methyl]-6-chloro-2,3-dihydro-1,4-benzodioxin-7-ol is sourced from PubChem (CID 117392338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).