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

C13H19NO2 — CID 117316786

IUPAC2-(6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-2-amine
SMILESCc1c(C(C)(C)N)ccc2c1OCCCO2
InChIInChI=1S/C13H19NO2/c1-9-10(13(2,3)14)5-6-11-12(9)16-8-4-7-15-11/h5-6H,4,7-8,14H2,1-3H3
InChIKeyYFXMGMFJXIANFU-UHFFFAOYSA-N
MW221.30 g/mol
LogP2.35
Rot. Bonds1

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

2-(6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-2-amine (PubChem CID 117316786) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is 2-(6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-2-amine.

Molecular Properties

Compound Name2-(6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-2-amine
PubChem CID117316786
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Name2-(6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-2-amine
SMILESCc1c(C(C)(C)N)ccc2c1OCCCO2
InChIInChI=1S/C13H19NO2/c1-9-10(13(2,3)14)5-6-11-12(9)16-8-4-7-15-11/h5-6H,4,7-8,14H2,1-3H3
InChIKeyYFXMGMFJXIANFU-UHFFFAOYSA-N
XLogP2.35
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

O-[(6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]hydroxylamine
CID 117298628
6-methyl-3,4-dihydro-2H-1,5-benzodioxepine-7-carbaldehyde
CID 82402915
2-(6-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-2-ol
CID 117325345
2,2-dimethyl-3-(6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoic acid
CID 117415131
5-(2-aminopropan-2-yl)-2,3-dihydro-1,4-benzodioxin-6-ol
CID 117298719
2-(7-methyl-1,3-benzodioxol-4-yl)propan-2-amine
CID 117283610
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-8-yl)propan-2-amine
CID 117327782
3-(6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoic acid
CID 84699356
2-amino-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropan-1-one
CID 116560166
3,6,9,12-tetraoxatricyclo[6.4.2.02,7]tetradeca-1,7,13-triene
CID 54006719
2-(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)propan-2-ol
CID 117302822
1-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)ethanamine
CID 68796634

Frequently Asked Questions

What is the IUPAC name of 2-(6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-2-amine?
The IUPAC name of 2-(6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-2-amine (CID 117316786) is 2-(6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-2-amine.
What is the SMILES notation for 2-(6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-2-amine?
The canonical SMILES for 2-(6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-2-amine is Cc1c(C(C)(C)N)ccc2c1OCCCO2.
What is the InChIKey of 2-(6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-2-amine?
The InChIKey is YFXMGMFJXIANFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2/c1-9-10(13(2,3)14)5-6-11-12(9)16-8-4-7-15-11/h5-6H,4,7-8,14H2,1-3H3.
What are the key properties of 2-(6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-2-amine?
2-(6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-2-amine has a molecular weight of 221.30 g/mol, XLogP of 2.35, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-2-amine is sourced from PubChem (CID 117316786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).