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

C16H25NO2 — CID 117413721

IUPAC4-(6-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)butan-1-amine
SMILESCC(C)c1c(CCCCN)ccc2c1OCCCO2
InChIInChI=1S/C16H25NO2/c1-12(2)15-13(6-3-4-9-17)7-8-14-16(15)19-11-5-10-18-14/h7-8,12H,3-6,9-11,17H2,1-2H3
InChIKeyJFSDDGYXEFWCHZ-UHFFFAOYSA-N
MW263.38 g/mol
LogP3.25
Rot. Bonds5

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

4-(6-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)butan-1-amine (PubChem CID 117413721) has the molecular formula C16H25NO2 and a molecular weight of 263.38 g/mol. Its IUPAC name is 4-(6-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)butan-1-amine.

Molecular Properties

Compound Name4-(6-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)butan-1-amine
PubChem CID117413721
Molecular FormulaC16H25NO2
Molecular Weight263.38 g/mol
Exact Mass263.19
IUPAC Name4-(6-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)butan-1-amine
SMILESCC(C)c1c(CCCCN)ccc2c1OCCCO2
InChIInChI=1S/C16H25NO2/c1-12(2)15-13(6-3-4-9-17)7-8-14-16(15)19-11-5-10-18-14/h7-8,12H,3-6,9-11,17H2,1-2H3
InChIKeyJFSDDGYXEFWCHZ-UHFFFAOYSA-N
XLogP3.25
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.38
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(6-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)butan-1-amine with MolForge

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Launch Full Analysis

Related Compounds

2-(6-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanol
CID 117345190
4-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)butan-1-amine
CID 117483666
1-[(6-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]cyclopropan-1-amine
CID 117408202
3-(6-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-1-amine
CID 117343355
3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-1-amine
CID 117356326
3-(4-propan-2-yl-1,3-benzodioxol-5-yl)propan-1-ol
CID 117318284
9-(4-aminobutyl)-3,4-dihydro-2H-1,5-benzodioxepine-6-carbaldehyde
CID 117376028
4-[7-(1-fluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]butan-1-amine
CID 117421949
[3-(6-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117467452
1-(6-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanol
CID 84699487
2-(5-propan-2-yl-2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-amine
CID 117343376
1-(6-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)cyclopentan-1-amine
CID 117440825

Frequently Asked Questions

What is the IUPAC name of 4-(6-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)butan-1-amine?
The IUPAC name of 4-(6-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)butan-1-amine (CID 117413721) is 4-(6-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)butan-1-amine.
What is the SMILES notation for 4-(6-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)butan-1-amine?
The canonical SMILES for 4-(6-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)butan-1-amine is CC(C)c1c(CCCCN)ccc2c1OCCCO2.
What is the InChIKey of 4-(6-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)butan-1-amine?
The InChIKey is JFSDDGYXEFWCHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO2/c1-12(2)15-13(6-3-4-9-17)7-8-14-16(15)19-11-5-10-18-14/h7-8,12H,3-6,9-11,17H2,1-2H3.
What are the key properties of 4-(6-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)butan-1-amine?
4-(6-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)butan-1-amine has a molecular weight of 263.38 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)butan-1-amine is sourced from PubChem (CID 117413721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).