2-(2-cyclopropylethoxy)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanamine

C16H23NO3 — CID 106200571

IUPAC2-(2-cyclopropylethoxy)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanamine
SMILESNC(COCCC1CC1)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C16H23NO3/c17-14(11-18-9-6-12-2-3-12)13-4-5-15-16(10-13)20-8-1-7-19-15/h4-5,10,12,14H,1-3,6-9,11,17H2
InChIKeyVWPOPHVTZSSRBQ-UHFFFAOYSA-N
MW277.36 g/mol
LogP2.66
Rot. Bonds6

About 2-(2-cyclopropylethoxy)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanamine

2-(2-cyclopropylethoxy)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanamine (PubChem CID 106200571) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is 2-(2-cyclopropylethoxy)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanamine.

Molecular Properties

Compound Name2-(2-cyclopropylethoxy)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanamine
PubChem CID106200571
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name2-(2-cyclopropylethoxy)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanamine
SMILESNC(COCCC1CC1)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C16H23NO3/c17-14(11-18-9-6-12-2-3-12)13-4-5-15-16(10-13)20-8-1-7-19-15/h4-5,10,12,14H,1-3,6-9,11,17H2
InChIKeyVWPOPHVTZSSRBQ-UHFFFAOYSA-N
XLogP2.66
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(cyclopropylmethoxy)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanamine
CID 43211712
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-pentoxyethanamine
CID 43275048
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(3-methylbutoxy)ethanamine
CID 43183981
3-cyclopentyl-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-1-amine
CID 43197405
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methoxyethoxy)ethanamine
CID 43183932
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-(2-methoxyethoxy)ethoxy]ethanamine
CID 104560709
(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethane-1,2-diamine
CID 66516964
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3,3-dimethylbutan-1-amine
CID 43197406
2-(2-cyclobutylethoxy)-1-(3,4-dimethylphenyl)ethanamine
CID 114157408
2-(cyclopentylmethylsulfanyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanamine
CID 64626380
1-(1,3-benzodioxol-5-yl)-2-cyclopentyloxyethanamine
CID 16796104
1-(1,3-benzodioxol-5-yl)-2-(3-methylbutoxy)ethanamine
CID 43184014

Frequently Asked Questions

What is the IUPAC name of 2-(2-cyclopropylethoxy)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanamine?
The IUPAC name of 2-(2-cyclopropylethoxy)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanamine (CID 106200571) is 2-(2-cyclopropylethoxy)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanamine.
What is the SMILES notation for 2-(2-cyclopropylethoxy)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanamine?
The canonical SMILES for 2-(2-cyclopropylethoxy)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanamine is NC(COCCC1CC1)c1ccc2c(c1)OCCCO2.
What is the InChIKey of 2-(2-cyclopropylethoxy)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanamine?
The InChIKey is VWPOPHVTZSSRBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c17-14(11-18-9-6-12-2-3-12)13-4-5-15-16(10-13)20-8-1-7-19-15/h4-5,10,12,14H,1-3,6-9,11,17H2.
What are the key properties of 2-(2-cyclopropylethoxy)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanamine?
2-(2-cyclopropylethoxy)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanamine has a molecular weight of 277.36 g/mol, XLogP of 2.66, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyclopropylethoxy)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanamine is sourced from PubChem (CID 106200571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).