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

C13H19NO2 — CID 64664962

IUPAC3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropan-1-amine
SMILESCC(CN)Cc1ccc2c(c1)OCCCO2
InChIInChI=1S/C13H19NO2/c1-10(9-14)7-11-3-4-12-13(8-11)16-6-2-5-15-12/h3-4,8,10H,2,5-7,9,14H2,1H3
InChIKeyIXYLEPGNYDMSTM-UHFFFAOYSA-N
MW221.30 g/mol
LogP1.99
Rot. Bonds3

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

3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropan-1-amine (PubChem CID 64664962) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropan-1-amine.

Molecular Properties

Compound Name3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropan-1-amine
PubChem CID64664962
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Name3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropan-1-amine
SMILESCC(CN)Cc1ccc2c(c1)OCCCO2
InChIInChI=1S/C13H19NO2/c1-10(9-14)7-11-3-4-12-13(8-11)16-6-2-5-15-12/h3-4,8,10H,2,5-7,9,14H2,1H3
InChIKeyIXYLEPGNYDMSTM-UHFFFAOYSA-N
XLogP1.99
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-3-(1,3-benzodioxol-5-yl)-2-methylpropan-1-amine
CID 42325917
N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methylbutane-1,4-diamine
CID 115203172
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-propan-2-ylpropan-2-amine
CID 82262479
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylbutanoic acid
CID 82116705
methyl 2-bromo-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoate
CID 83197947
N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N',2-dimethylbutane-1,4-diamine
CID 115203053
5-(2-methylpropyl)-1,3-benzodioxole;6-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxine
CID 162024292
3-amino-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpentan-3-yl]-2-methylpropanamide
CID 66726027
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyrrolidin-1-ylpropan-1-amine
CID 82090875
N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)methanediamine
CID 115225690
(2R)-3-(1,3-benzodioxol-5-yl)-2-methylpropan-1-ol
CID 16720165
N'-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-N'-methylmethanediamine
CID 115226187

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropan-1-amine?
The IUPAC name of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropan-1-amine (CID 64664962) is 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropan-1-amine.
What is the SMILES notation for 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropan-1-amine?
The canonical SMILES for 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropan-1-amine is CC(CN)Cc1ccc2c(c1)OCCCO2.
What is the InChIKey of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropan-1-amine?
The InChIKey is IXYLEPGNYDMSTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2/c1-10(9-14)7-11-3-4-12-13(8-11)16-6-2-5-15-12/h3-4,8,10H,2,5-7,9,14H2,1H3.
What are the key properties of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropan-1-amine?
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropan-1-amine has a molecular weight of 221.30 g/mol, XLogP of 1.99, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropan-1-amine is sourced from PubChem (CID 64664962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).