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

C16H25NO2 — CID 65305565

IUPAC6-(3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)hexan-1-amine
SMILESCC1COc2ccc(CCCCCCN)cc2OC1
InChIInChI=1S/C16H25NO2/c1-13-11-18-15-8-7-14(10-16(15)19-12-13)6-4-2-3-5-9-17/h7-8,10,13H,2-6,9,11-12,17H2,1H3
InChIKeyZTGSDYKRVXDYOA-UHFFFAOYSA-N
MW263.38 g/mol
LogP3.16
Rot. Bonds6

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

6-(3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)hexan-1-amine (PubChem CID 65305565) has the molecular formula C16H25NO2 and a molecular weight of 263.38 g/mol. Its IUPAC name is 6-(3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)hexan-1-amine.

Molecular Properties

Compound Name6-(3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)hexan-1-amine
PubChem CID65305565
Molecular FormulaC16H25NO2
Molecular Weight263.38 g/mol
Exact Mass263.19
IUPAC Name6-(3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)hexan-1-amine
SMILESCC1COc2ccc(CCCCCCN)cc2OC1
InChIInChI=1S/C16H25NO2/c1-13-11-18-15-8-7-14(10-16(15)19-12-13)6-4-2-3-5-9-17/h7-8,10,13H,2-6,9,11-12,17H2,1H3
InChIKeyZTGSDYKRVXDYOA-UHFFFAOYSA-N
XLogP3.16
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.38
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)propan-1-amine
CID 117343367
6-heptyl-3-methyl-2,3-dihydro-1,4-benzodioxine
CID 59545571
17-hexyl-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-triene
CID 12543485
14-octadecyl-2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-triene
CID 102066946
5-(2,2-dimethyl-3H-1-benzofuran-5-yl)pentan-1-amine
CID 65305870
1-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-3-methylazetidine
CID 144811231
5-(1,3-benzodioxol-5-ylmethoxy)pentan-1-amine
CID 54966297
8-(1,3-benzodioxol-5-yl)octan-2-one
CID 529778
14-(1,3-benzodioxol-5-yl)tetradecan-2-one
CID 11325048
4-[4-(4-aminobutyl)phenyl]butan-1-amine
CID 13016028
4-(2,2-dimethyl-3,4-dihydrochromen-7-yl)butan-1-amine
CID 117339343
6-(1,3-dihydro-2-benzofuran-5-yl)hexan-1-amine
CID 65305663

Frequently Asked Questions

What is the IUPAC name of 6-(3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)hexan-1-amine?
The IUPAC name of 6-(3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)hexan-1-amine (CID 65305565) is 6-(3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)hexan-1-amine.
What is the SMILES notation for 6-(3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)hexan-1-amine?
The canonical SMILES for 6-(3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)hexan-1-amine is CC1COc2ccc(CCCCCCN)cc2OC1.
What is the InChIKey of 6-(3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)hexan-1-amine?
The InChIKey is ZTGSDYKRVXDYOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO2/c1-13-11-18-15-8-7-14(10-16(15)19-12-13)6-4-2-3-5-9-17/h7-8,10,13H,2-6,9,11-12,17H2,1H3.
What are the key properties of 6-(3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)hexan-1-amine?
6-(3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)hexan-1-amine has a molecular weight of 263.38 g/mol, XLogP of 3.16, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)hexan-1-amine is sourced from PubChem (CID 65305565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).