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

C13H18ClNO3 — CID 117432311

IUPAC1-(8-chloro-7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)propan-2-amine
SMILESCOc1c(Cl)cc2c(c1CC(C)N)OCCCO2
InChIInChI=1S/C13H18ClNO3/c1-8(15)6-9-12(16-2)10(14)7-11-13(9)18-5-3-4-17-11/h7-8H,3-6,15H2,1-2H3
InChIKeyXQPMYNGGTTWXCL-UHFFFAOYSA-N
MW271.74 g/mol
LogP2.40
Rot. Bonds3

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

1-(8-chloro-7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)propan-2-amine (PubChem CID 117432311) has the molecular formula C13H18ClNO3 and a molecular weight of 271.74 g/mol. Its IUPAC name is 1-(8-chloro-7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)propan-2-amine.

Molecular Properties

Compound Name1-(8-chloro-7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)propan-2-amine
PubChem CID117432311
Molecular FormulaC13H18ClNO3
Molecular Weight271.74 g/mol
Exact Mass271.10
IUPAC Name1-(8-chloro-7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)propan-2-amine
SMILESCOc1c(Cl)cc2c(c1CC(C)N)OCCCO2
InChIInChI=1S/C13H18ClNO3/c1-8(15)6-9-12(16-2)10(14)7-11-13(9)18-5-3-4-17-11/h7-8H,3-6,15H2,1-2H3
InChIKeyXQPMYNGGTTWXCL-UHFFFAOYSA-N
XLogP2.40
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.74
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

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)propan-2-amine
CID 117432295
2-[(8-chloro-7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)methyl]pyrrolidine
CID 117479457
1-(3-chloro-2,5,6-trimethoxyphenyl)propan-2-amine
CID 117403670
1-[(7-chloro-6-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)methyl]cyclopropan-1-ol
CID 117429804
1-[1-(7-chloro-6-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)cyclopropyl]ethanamine
CID 117456224
1-(6-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)propan-2-amine
CID 117319889
1-(7-chloro-6-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)ethanol
CID 84704627
1-(5-chloro-2,3-difluoro-6-methoxyphenyl)propan-2-amine
CID 83896789
1-(7-chloro-5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethanamine
CID 84702911
1-(4-chloro-2,3-dimethoxy-6-methylphenyl)propan-2-amine
CID 117361507
5-(2-aminopropyl)-7-bromo-2,3-dihydro-1,4-benzodioxin-6-ol
CID 117464917

Frequently Asked Questions

What is the IUPAC name of 1-(8-chloro-7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)propan-2-amine?
The IUPAC name of 1-(8-chloro-7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)propan-2-amine (CID 117432311) is 1-(8-chloro-7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)propan-2-amine.
What is the SMILES notation for 1-(8-chloro-7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)propan-2-amine?
The canonical SMILES for 1-(8-chloro-7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)propan-2-amine is COc1c(Cl)cc2c(c1CC(C)N)OCCCO2.
What is the InChIKey of 1-(8-chloro-7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)propan-2-amine?
The InChIKey is XQPMYNGGTTWXCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO3/c1-8(15)6-9-12(16-2)10(14)7-11-13(9)18-5-3-4-17-11/h7-8H,3-6,15H2,1-2H3.
What are the key properties of 1-(8-chloro-7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)propan-2-amine?
1-(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 2.40, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(8-chloro-7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)propan-2-amine is sourced from PubChem (CID 117432311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).