trans-(1R,2S)-2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)cyclopropan-1-amine

C12H14ClNO2 — CID 93299644

IUPACtrans-(1R,2S)-2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)cyclopropan-1-amine
SMILESN[C@@H]1C[C@H]1c1cc(Cl)c2c(c1)OCCCO2
InChIInChI=1S/C12H14ClNO2/c13-9-4-7(8-6-10(8)14)5-11-12(9)16-3-1-2-15-11/h4-5,8,10H,1-3,6,14H2/t8-,10+/m0/s1
InChIKeyWLDZFCLFQDPODF-WCBMZHEXSA-N
MW239.70 g/mol
LogP2.32
Rot. Bonds1

About trans-(1R,2S)-2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)cyclopropan-1-amine

trans-(1R,2S)-2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)cyclopropan-1-amine (PubChem CID 93299644) has the molecular formula C12H14ClNO2 and a molecular weight of 239.70 g/mol. Its IUPAC name is trans-(1R,2S)-2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)cyclopropan-1-amine.

Molecular Properties

Compound Nametrans-(1R,2S)-2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)cyclopropan-1-amine
PubChem CID93299644
Molecular FormulaC12H14ClNO2
Molecular Weight239.70 g/mol
Exact Mass239.07
IUPAC Nametrans-(1R,2S)-2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)cyclopropan-1-amine
SMILESN[C@@H]1C[C@H]1c1cc(Cl)c2c(c1)OCCCO2
InChIInChI=1S/C12H14ClNO2/c13-9-4-7(8-6-10(8)14)5-11-12(9)16-3-1-2-15-11/h4-5,8,10H,1-3,6,14H2/t8-,10+/m0/s1
InChIKeyWLDZFCLFQDPODF-WCBMZHEXSA-N
XLogP2.32
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.70
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze trans-(1R,2S)-2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)cyclopropan-1-amine with MolForge

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Related Compounds

2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)cyclopropan-1-amine
CID 43810369
N-[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)cyclopropyl]methyl]propan-1-amine
CID 62708356
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-propylcyclopropan-1-amine
CID 103711558
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)ethanamine
CID 43143769
5-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4-imino-1-methylimidazolidin-2-one
CID 138389083
2-amino-2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetamide
CID 60795333
1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-4-methylpyrrolidin-3-amine;hydrochloride
CID 120908936
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylcyclobutan-1-amine
CID 81415516
N'-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]propane-1,3-diamine
CID 60889915
2-chloro-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]prop-2-en-1-amine
CID 115574854
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetonitrile
CID 84789371
1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)cyclopropan-1-ol
CID 117353948

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2S)-2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)cyclopropan-1-amine?
The IUPAC name of trans-(1R,2S)-2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)cyclopropan-1-amine (CID 93299644) is trans-(1R,2S)-2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)cyclopropan-1-amine.
What is the SMILES notation for trans-(1R,2S)-2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)cyclopropan-1-amine?
The canonical SMILES for trans-(1R,2S)-2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)cyclopropan-1-amine is N[C@@H]1C[C@H]1c1cc(Cl)c2c(c1)OCCCO2.
What is the InChIKey of trans-(1R,2S)-2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)cyclopropan-1-amine?
The InChIKey is WLDZFCLFQDPODF-WCBMZHEXSA-N. The full InChI is InChI=1S/C12H14ClNO2/c13-9-4-7(8-6-10(8)14)5-11-12(9)16-3-1-2-15-11/h4-5,8,10H,1-3,6,14H2/t8-,10+/m0/s1.
What are the key properties of trans-(1R,2S)-2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)cyclopropan-1-amine?
trans-(1R,2S)-2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)cyclopropan-1-amine has a molecular weight of 239.70 g/mol, XLogP of 2.32, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2S)-2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)cyclopropan-1-amine is sourced from PubChem (CID 93299644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).