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

C17H24ClNO2 — CID 79329965

IUPAC2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylidene]-N-propan-2-ylbutan-1-amine
SMILESCCC(=Cc1cc(Cl)c2c(c1)OCCCO2)CNC(C)C
InChIInChI=1S/C17H24ClNO2/c1-4-13(11-19-12(2)3)8-14-9-15(18)17-16(10-14)20-6-5-7-21-17/h8-10,12,19H,4-7,11H2,1-3H3
InChIKeyWPPCUJODOVCVQB-UHFFFAOYSA-N
MW309.84 g/mol
LogP4.29
Rot. Bonds5

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

2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylidene]-N-propan-2-ylbutan-1-amine (PubChem CID 79329965) has the molecular formula C17H24ClNO2 and a molecular weight of 309.84 g/mol. Its IUPAC name is 2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylidene]-N-propan-2-ylbutan-1-amine.

Molecular Properties

Compound Name2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylidene]-N-propan-2-ylbutan-1-amine
PubChem CID79329965
Molecular FormulaC17H24ClNO2
Molecular Weight309.84 g/mol
Exact Mass309.15
IUPAC Name2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylidene]-N-propan-2-ylbutan-1-amine
SMILESCCC(=Cc1cc(Cl)c2c(c1)OCCCO2)CNC(C)C
InChIInChI=1S/C17H24ClNO2/c1-4-13(11-19-12(2)3)8-14-9-15(18)17-16(10-14)20-6-5-7-21-17/h8-10,12,19H,4-7,11H2,1-3H3
InChIKeyWPPCUJODOVCVQB-UHFFFAOYSA-N
XLogP4.29
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.84
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylidene]butan-1-ol
CID 79335776
2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylidene]butanal
CID 79335070
6-chloro-8-[(Z)-3-methyl-2-nitrobut-1-enyl]-3,4-dihydro-2H-1,5-benzodioxepine
CID 115347609
1-[(Z)-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylideneamino]-3-propan-2-ylthiourea
CID 9217044
2-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylidene]-N-propylbutan-1-amine
CID 79329095
1-tert-butyl-3-[(Z)-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylideneamino]thiourea
CID 9235646
(E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-cyanoprop-2-enoate
CID 9353089
N-butan-2-yl-6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 46612079
(2R)-2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]-3-methylbutanoic acid
CID 120511120
[(2R)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] (E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enoate
CID 9062850
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(propylamino)acetic acid
CID 43754101
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-methoxypropan-2-amine
CID 43217160

Frequently Asked Questions

What is the IUPAC name of 2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylidene]-N-propan-2-ylbutan-1-amine?
The IUPAC name of 2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylidene]-N-propan-2-ylbutan-1-amine (CID 79329965) is 2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylidene]-N-propan-2-ylbutan-1-amine.
What is the SMILES notation for 2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylidene]-N-propan-2-ylbutan-1-amine?
The canonical SMILES for 2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylidene]-N-propan-2-ylbutan-1-amine is CCC(=Cc1cc(Cl)c2c(c1)OCCCO2)CNC(C)C.
What is the InChIKey of 2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylidene]-N-propan-2-ylbutan-1-amine?
The InChIKey is WPPCUJODOVCVQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClNO2/c1-4-13(11-19-12(2)3)8-14-9-15(18)17-16(10-14)20-6-5-7-21-17/h8-10,12,19H,4-7,11H2,1-3H3.
What are the key properties of 2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylidene]-N-propan-2-ylbutan-1-amine?
2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylidene]-N-propan-2-ylbutan-1-amine has a molecular weight of 309.84 g/mol, XLogP of 4.29, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylidene]-N-propan-2-ylbutan-1-amine is sourced from PubChem (CID 79329965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).