N-[(1S)-1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]acetamide

C12H14ClNO3 — CID 7471799

IUPACN-[(1S)-1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]acetamide
SMILESCC(=O)N[C@@H](C)c1cc2c(cc1Cl)OCCO2
InChIInChI=1S/C12H14ClNO3/c1-7(14-8(2)15)9-5-11-12(6-10(9)13)17-4-3-16-11/h5-7H,3-4H2,1-2H3,(H,14,15)/t7-/m0/s1
InChIKeyPAPWYQXCELQNIE-ZETCQYMHSA-N
MW255.70 g/mol
LogP2.31
Rot. Bonds2

About N-[(1S)-1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]acetamide

N-[(1S)-1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]acetamide (PubChem CID 7471799) has the molecular formula C12H14ClNO3 and a molecular weight of 255.70 g/mol. Its IUPAC name is N-[(1S)-1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]acetamide.

Molecular Properties

Compound NameN-[(1S)-1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]acetamide
PubChem CID7471799
Molecular FormulaC12H14ClNO3
Molecular Weight255.70 g/mol
Exact Mass255.07
IUPAC NameN-[(1S)-1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]acetamide
SMILESCC(=O)N[C@@H](C)c1cc2c(cc1Cl)OCCO2
InChIInChI=1S/C12H14ClNO3/c1-7(14-8(2)15)9-5-11-12(6-10(9)13)17-4-3-16-11/h5-7H,3-4H2,1-2H3,(H,14,15)/t7-/m0/s1
InChIKeyPAPWYQXCELQNIE-ZETCQYMHSA-N
XLogP2.31
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.70
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(1S)-1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-phenylacetamide
CID 7311230
(1S)-1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethanol
CID 82759401
1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-methylpropan-1-ol
CID 61082590
7-(1-bromoethyl)-6-chloro-2,3-dihydro-1,4-benzodioxine
CID 61096362
(1R)-1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethanamine
CID 82758605
1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)ethanol
CID 61083339
methyl 2-[2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)propyl]cyclopropane-1-carboxylate
CID 83922326
(2R)-2-amino-N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]propanamide
CID 119297717
ethyl 2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyacetate
CID 117434344
2-(6-chloro-1,3-benzodioxol-5-yl)propanoic acid
CID 105424268
3-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)butan-1-amine
CID 117356386
(2S)-2-amino-N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]propanamide;hydrochloride
CID 119297700

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]acetamide?
The IUPAC name of N-[(1S)-1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]acetamide (CID 7471799) is N-[(1S)-1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]acetamide.
What is the SMILES notation for N-[(1S)-1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]acetamide?
The canonical SMILES for N-[(1S)-1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]acetamide is CC(=O)N[C@@H](C)c1cc2c(cc1Cl)OCCO2.
What is the InChIKey of N-[(1S)-1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]acetamide?
The InChIKey is PAPWYQXCELQNIE-ZETCQYMHSA-N. The full InChI is InChI=1S/C12H14ClNO3/c1-7(14-8(2)15)9-5-11-12(6-10(9)13)17-4-3-16-11/h5-7H,3-4H2,1-2H3,(H,14,15)/t7-/m0/s1.
What are the key properties of N-[(1S)-1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]acetamide?
N-[(1S)-1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]acetamide has a molecular weight of 255.70 g/mol, XLogP of 2.31, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]acetamide is sourced from PubChem (CID 7471799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).