3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(2,6-dimethyl-3-pyridinyl)methanamine

C17H20N2O2 — CID 115604705

IUPAC3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(2,6-dimethyl-3-pyridinyl)methanamine
SMILESCc1ccc(C(N)c2ccc3c(c2)OCCCO3)c(C)n1
InChIInChI=1S/C17H20N2O2/c1-11-4-6-14(12(2)19-11)17(18)13-5-7-15-16(10-13)21-9-3-8-20-15/h4-7,10,17H,3,8-9,18H2,1-2H3
InChIKeyWSXTYEFKOPUOEQ-UHFFFAOYSA-N
MW284.36 g/mol
LogP2.91
Rot. Bonds2

About 3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(2,6-dimethyl-3-pyridinyl)methanamine

3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(2,6-dimethyl-3-pyridinyl)methanamine (PubChem CID 115604705) has the molecular formula C17H20N2O2 and a molecular weight of 284.36 g/mol. Its IUPAC name is 3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(2,6-dimethyl-3-pyridinyl)methanamine.

Molecular Properties

Compound Name3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(2,6-dimethyl-3-pyridinyl)methanamine
PubChem CID115604705
Molecular FormulaC17H20N2O2
Molecular Weight284.36 g/mol
Exact Mass284.15
IUPAC Name3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(2,6-dimethyl-3-pyridinyl)methanamine
SMILESCc1ccc(C(N)c2ccc3c(c2)OCCCO3)c(C)n1
InChIInChI=1S/C17H20N2O2/c1-11-4-6-14(12(2)19-11)17(18)13-5-7-15-16(10-13)21-9-3-8-20-15/h4-7,10,17H,3,8-9,18H2,1-2H3
InChIKeyWSXTYEFKOPUOEQ-UHFFFAOYSA-N
XLogP2.91
TPSA57.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(2,5-dimethylphenyl)methanamine
CID 43197415
2,3-dihydro-1,4-benzodioxin-6-yl-(6-methyl-2-pyridinyl)methanamine
CID 55221576
3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(5-methyl-3-pyridinyl)methanamine
CID 105143380
2,3-dihydro-1,4-benzodioxin-6-yl-(2-methyl-3-pyridinyl)methanamine
CID 105141089
(5-chloro-2-methylphenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanamine
CID 82870677
(5-bromo-2-methylphenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanamine
CID 65308179
(3-bromo-5-methylphenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanamine
CID 104851088
3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(3-ethyl-1-methylpyrazol-4-yl)methanamine
CID 102812303
3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(5-methylthiophen-2-yl)methanamine
CID 43464089
(4-bromo-2-methylphenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine
CID 43629713
(3-chloro-4-iodophenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanamine
CID 103215186
2,3-dihydro-1,4-benzodioxin-6-yl-(2,5-dimethylfuran-3-yl)methanamine
CID 43463994

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(2,6-dimethyl-3-pyridinyl)methanamine?
The IUPAC name of 3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(2,6-dimethyl-3-pyridinyl)methanamine (CID 115604705) is 3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(2,6-dimethyl-3-pyridinyl)methanamine.
What is the SMILES notation for 3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(2,6-dimethyl-3-pyridinyl)methanamine?
The canonical SMILES for 3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(2,6-dimethyl-3-pyridinyl)methanamine is Cc1ccc(C(N)c2ccc3c(c2)OCCCO3)c(C)n1.
What is the InChIKey of 3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(2,6-dimethyl-3-pyridinyl)methanamine?
The InChIKey is WSXTYEFKOPUOEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O2/c1-11-4-6-14(12(2)19-11)17(18)13-5-7-15-16(10-13)21-9-3-8-20-15/h4-7,10,17H,3,8-9,18H2,1-2H3.
What are the key properties of 3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(2,6-dimethyl-3-pyridinyl)methanamine?
3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(2,6-dimethyl-3-pyridinyl)methanamine has a molecular weight of 284.36 g/mol, XLogP of 2.91, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(2,6-dimethyl-3-pyridinyl)methanamine is sourced from PubChem (CID 115604705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).