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

C16H25NO2 — CID 114874488

IUPAC3-methyl-1-(3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pentan-1-amine
SMILESCCC(C)CC(N)c1ccc2c(c1)OCC(C)CO2
InChIInChI=1S/C16H25NO2/c1-4-11(2)7-14(17)13-5-6-15-16(8-13)19-10-12(3)9-18-15/h5-6,8,11-12,14H,4,7,9-10,17H2,1-3H3
InChIKeyVFYJLJTVTZWWKX-UHFFFAOYSA-N
MW263.38 g/mol
LogP3.53
Rot. Bonds4

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

3-methyl-1-(3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pentan-1-amine (PubChem CID 114874488) has the molecular formula C16H25NO2 and a molecular weight of 263.38 g/mol. Its IUPAC name is 3-methyl-1-(3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pentan-1-amine.

Molecular Properties

Compound Name3-methyl-1-(3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pentan-1-amine
PubChem CID114874488
Molecular FormulaC16H25NO2
Molecular Weight263.38 g/mol
Exact Mass263.19
IUPAC Name3-methyl-1-(3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pentan-1-amine
SMILESCCC(C)CC(N)c1ccc2c(c1)OCC(C)CO2
InChIInChI=1S/C16H25NO2/c1-4-11(2)7-14(17)13-5-6-15-16(8-13)19-10-12(3)9-18-15/h5-6,8,11-12,14H,4,7,9-10,17H2,1-3H3
InChIKeyVFYJLJTVTZWWKX-UHFFFAOYSA-N
XLogP3.53
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.38
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1,3-benzodioxol-5-yl)-3-methylbutan-1-amine
CID 82048703
(2,2-dimethylcyclopropyl)-(3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanamine
CID 107001257
(3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-(5-methylfuran-3-yl)methanamine
CID 114820265
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methylbutylsulfonyl)ethanamine
CID 107759719
7-(1-amino-3-methylpentyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 114874608
2,2-difluoro-1-(3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanol
CID 113435258
N-[(2,2-dimethylcyclopropyl)-(3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]ethanamine
CID 107001259
1-(1,3-benzodioxol-5-yl)-N'-cyclopropyl-N'-ethylethane-1,2-diamine
CID 43264160
7-[(5-bromothiophen-3-yl)-chloromethyl]-3-methyl-3,4-dihydro-2H-1,5-benzodioxepine
CID 107964826
(4R)-4-hydroxy-4-(3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)butanoic acid
CID 114207334
(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)hexan-1-amine
CID 28979698
(1S)-1-(1,3-benzodioxol-5-yl)pentan-1-amine;hydrochloride
CID 171236418

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pentan-1-amine?
The IUPAC name of 3-methyl-1-(3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pentan-1-amine (CID 114874488) is 3-methyl-1-(3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pentan-1-amine.
What is the SMILES notation for 3-methyl-1-(3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pentan-1-amine?
The canonical SMILES for 3-methyl-1-(3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pentan-1-amine is CCC(C)CC(N)c1ccc2c(c1)OCC(C)CO2.
What is the InChIKey of 3-methyl-1-(3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pentan-1-amine?
The InChIKey is VFYJLJTVTZWWKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO2/c1-4-11(2)7-14(17)13-5-6-15-16(8-13)19-10-12(3)9-18-15/h5-6,8,11-12,14H,4,7,9-10,17H2,1-3H3.
What are the key properties of 3-methyl-1-(3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pentan-1-amine?
3-methyl-1-(3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pentan-1-amine has a molecular weight of 263.38 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pentan-1-amine is sourced from PubChem (CID 114874488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).