2-(8-chloro-7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)propan-2-amine

C13H18ClNO3 — CID 117432295

IUPAC2-(8-chloro-7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)propan-2-amine
SMILESCOc1c(Cl)cc2c(c1C(C)(C)N)OCCCO2
InChIInChI=1S/C13H18ClNO3/c1-13(2,15)10-11(16-3)8(14)7-9-12(10)18-6-4-5-17-9/h7H,4-6,15H2,1-3H3
InChIKeyCDFHPNHJEYJBQA-UHFFFAOYSA-N
MW271.74 g/mol
LogP2.70
Rot. Bonds2

About 2-(8-chloro-7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)propan-2-amine

2-(8-chloro-7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)propan-2-amine (PubChem CID 117432295) has the molecular formula C13H18ClNO3 and a molecular weight of 271.74 g/mol. Its IUPAC name is 2-(8-chloro-7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)propan-2-amine.

Molecular Properties

Compound Name2-(8-chloro-7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)propan-2-amine
PubChem CID117432295
Molecular FormulaC13H18ClNO3
Molecular Weight271.74 g/mol
Exact Mass271.10
IUPAC Name2-(8-chloro-7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)propan-2-amine
SMILESCOc1c(Cl)cc2c(c1C(C)(C)N)OCCCO2
InChIInChI=1S/C13H18ClNO3/c1-13(2,15)10-11(16-3)8(14)7-9-12(10)18-6-4-5-17-9/h7H,4-6,15H2,1-3H3
InChIKeyCDFHPNHJEYJBQA-UHFFFAOYSA-N
XLogP2.70
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.74
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(8-chloro-7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)propan-2-amine with MolForge

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Related Compounds

1-(8-chloro-7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)propan-2-amine
CID 117432311
2-(8-chloro-7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)ethanol
CID 117400428
2-(8-chloro-7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)pyrrolidine
CID 117456238
1-(7-chloro-6-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)ethanol
CID 84704627
2-[(8-chloro-7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)methyl]pyrrolidine
CID 117479457
4-(2-aminopropan-2-yl)-6-chloro-1,3-benzodioxol-5-ol
CID 117331402
1-(7-chloro-6-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)cyclopropan-1-ol
CID 117395016
1-[1-(7-chloro-6-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)cyclopropyl]ethanamine
CID 117456224
2-(3-chloro-5-fluoro-2-methoxy-6-methylphenyl)propan-2-amine
CID 117335610
2-amino-1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-methylpropan-1-ol
CID 66038821
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-methylpropan-1-ol
CID 117395289
1-[(7-chloro-6-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)methyl]cyclopropan-1-ol
CID 117429804

Frequently Asked Questions

What is the IUPAC name of 2-(8-chloro-7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)propan-2-amine?
The IUPAC name of 2-(8-chloro-7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)propan-2-amine (CID 117432295) is 2-(8-chloro-7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)propan-2-amine.
What is the SMILES notation for 2-(8-chloro-7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)propan-2-amine?
The canonical SMILES for 2-(8-chloro-7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)propan-2-amine is COc1c(Cl)cc2c(c1C(C)(C)N)OCCCO2.
What is the InChIKey of 2-(8-chloro-7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)propan-2-amine?
The InChIKey is CDFHPNHJEYJBQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO3/c1-13(2,15)10-11(16-3)8(14)7-9-12(10)18-6-4-5-17-9/h7H,4-6,15H2,1-3H3.
What are the key properties of 2-(8-chloro-7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)propan-2-amine?
2-(8-chloro-7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)propan-2-amine has a molecular weight of 271.74 g/mol, XLogP of 2.70, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-chloro-7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)propan-2-amine is sourced from PubChem (CID 117432295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).