(3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-(5-methylfuran-3-yl)methanamine

C16H19NO3 — CID 114820265

IUPAC(3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-(5-methylfuran-3-yl)methanamine
SMILESCc1cc(C(N)c2ccc3c(c2)OCC(C)CO3)co1
InChIInChI=1S/C16H19NO3/c1-10-7-19-14-4-3-12(6-15(14)20-8-10)16(17)13-5-11(2)18-9-13/h3-6,9-10,16H,7-8,17H2,1-2H3
InChIKeyBFNQYXMZBRCBRX-UHFFFAOYSA-N
MW273.33 g/mol
LogP3.04
Rot. Bonds2

About (3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-(5-methylfuran-3-yl)methanamine

(3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-(5-methylfuran-3-yl)methanamine (PubChem CID 114820265) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is (3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-(5-methylfuran-3-yl)methanamine.

Molecular Properties

Compound Name(3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-(5-methylfuran-3-yl)methanamine
PubChem CID114820265
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Name(3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-(5-methylfuran-3-yl)methanamine
SMILESCc1cc(C(N)c2ccc3c(c2)OCC(C)CO3)co1
InChIInChI=1S/C16H19NO3/c1-10-7-19-14-4-3-12(6-15(14)20-8-10)16(17)13-5-11(2)18-9-13/h3-6,9-10,16H,7-8,17H2,1-2H3
InChIKeyBFNQYXMZBRCBRX-UHFFFAOYSA-N
XLogP3.04
TPSA57.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3,3-dimethyl-2H-1-benzofuran-5-yl)-(5-methylfuran-3-yl)methanamine
CID 107293503
(2,2-dimethylcyclopropyl)-(3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanamine
CID 107001257
3-methyl-1-(3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pentan-1-amine
CID 114874488
(3,5-dimethylphenyl)-(5-methylfuran-3-yl)methanamine
CID 115796793
2,2-difluoro-1-(3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanol
CID 113435258
(3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-(5-methylfuran-3-yl)methanone
CID 114819642
(2,2-dimethylcyclopropyl)-(3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanol
CID 107002531
2,2,3,3-tetrafluoro-1-(3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-1-ol
CID 79659836
7-[bromo-(5-methyloxolan-3-yl)methyl]-3-methyl-3,4-dihydro-2H-1,5-benzodioxepine
CID 114826996
(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(5-methylfuran-3-yl)methanamine
CID 114819851
(3-chloro-4-methylphenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine
CID 63194485
7-[chloro-(1-methylcyclohexyl)methyl]-3-methyl-3,4-dihydro-2H-1,5-benzodioxepine
CID 106828574

Frequently Asked Questions

What is the IUPAC name of (3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-(5-methylfuran-3-yl)methanamine?
The IUPAC name of (3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-(5-methylfuran-3-yl)methanamine (CID 114820265) is (3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-(5-methylfuran-3-yl)methanamine.
What is the SMILES notation for (3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-(5-methylfuran-3-yl)methanamine?
The canonical SMILES for (3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-(5-methylfuran-3-yl)methanamine is Cc1cc(C(N)c2ccc3c(c2)OCC(C)CO3)co1.
What is the InChIKey of (3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-(5-methylfuran-3-yl)methanamine?
The InChIKey is BFNQYXMZBRCBRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3/c1-10-7-19-14-4-3-12(6-15(14)20-8-10)16(17)13-5-11(2)18-9-13/h3-6,9-10,16H,7-8,17H2,1-2H3.
What are the key properties of (3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-(5-methylfuran-3-yl)methanamine?
(3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-(5-methylfuran-3-yl)methanamine has a molecular weight of 273.33 g/mol, XLogP of 3.04, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-(5-methylfuran-3-yl)methanamine is sourced from PubChem (CID 114820265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).