N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-ethylazetidin-3-amine

C15H21ClN2O2 — CID 66181950

IUPACN-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-ethylazetidin-3-amine
SMILESCCN(Cc1cc(Cl)c2c(c1)OCCCO2)C1CNC1
InChIInChI=1S/C15H21ClN2O2/c1-2-18(12-8-17-9-12)10-11-6-13(16)15-14(7-11)19-4-3-5-20-15/h6-7,12,17H,2-5,8-10H2,1H3
InChIKeyBQRCKIMSPPQPSE-UHFFFAOYSA-N
MW296.80 g/mol
LogP2.30
Rot. Bonds4

About N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-ethylazetidin-3-amine

N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-ethylazetidin-3-amine (PubChem CID 66181950) has the molecular formula C15H21ClN2O2 and a molecular weight of 296.80 g/mol. Its IUPAC name is N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-ethylazetidin-3-amine.

Molecular Properties

Compound NameN-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-ethylazetidin-3-amine
PubChem CID66181950
Molecular FormulaC15H21ClN2O2
Molecular Weight296.80 g/mol
Exact Mass296.13
IUPAC NameN-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-ethylazetidin-3-amine
SMILESCCN(Cc1cc(Cl)c2c(c1)OCCCO2)C1CNC1
InChIInChI=1S/C15H21ClN2O2/c1-2-18(12-8-17-9-12)10-11-6-13(16)15-14(7-11)19-4-3-5-20-15/h6-7,12,17H,2-5,8-10H2,1H3
InChIKeyBQRCKIMSPPQPSE-UHFFFAOYSA-N
XLogP2.30
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.80
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-ethylazetidin-3-amine with MolForge

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Related Compounds

N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-propylpiperidin-4-amine
CID 119932927
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N-methylpiperidin-3-amine
CID 63643908
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N-methylpyrrolidin-3-amine;hydrochloride
CID 119922766
2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl-methylamino]ethanol
CID 60684036
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-ethoxyacetamide
CID 47129259
2-[[3-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]cyclobutyl]-ethylamino]acetic acid
CID 122042316
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)ethanamine
CID 43143769
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-propylcyclopropan-1-amine
CID 103711558
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N'-cyclopropyl-N'-ethylethane-1,2-diamine
CID 103637935
N-[(2,6-dichlorophenyl)methyl]-N-ethylazetidin-3-amine
CID 66182519
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetonitrile
CID 84789371
2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]pyrrolidine
CID 104687986

Frequently Asked Questions

What is the IUPAC name of N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-ethylazetidin-3-amine?
The IUPAC name of N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-ethylazetidin-3-amine (CID 66181950) is N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-ethylazetidin-3-amine.
What is the SMILES notation for N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-ethylazetidin-3-amine?
The canonical SMILES for N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-ethylazetidin-3-amine is CCN(Cc1cc(Cl)c2c(c1)OCCCO2)C1CNC1.
What is the InChIKey of N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-ethylazetidin-3-amine?
The InChIKey is BQRCKIMSPPQPSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2O2/c1-2-18(12-8-17-9-12)10-11-6-13(16)15-14(7-11)19-4-3-5-20-15/h6-7,12,17H,2-5,8-10H2,1H3.
What are the key properties of N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-ethylazetidin-3-amine?
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-ethylazetidin-3-amine has a molecular weight of 296.80 g/mol, XLogP of 2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-ethylazetidin-3-amine is sourced from PubChem (CID 66181950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).