N-[3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(2,2-dimethylcyclopropyl)methyl]ethanamine

C17H25NO2 — CID 107001028

IUPACN-[3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(2,2-dimethylcyclopropyl)methyl]ethanamine
SMILESCCNC(c1ccc2c(c1)OCCCO2)C1CC1(C)C
InChIInChI=1S/C17H25NO2/c1-4-18-16(13-11-17(13,2)3)12-6-7-14-15(10-12)20-9-5-8-19-14/h6-7,10,13,16,18H,4-5,8-9,11H2,1-3H3
InChIKeyFKSWQRRCXAKVIU-UHFFFAOYSA-N
MW275.39 g/mol
LogP3.54
Rot. Bonds4

About N-[3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(2,2-dimethylcyclopropyl)methyl]ethanamine

N-[3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(2,2-dimethylcyclopropyl)methyl]ethanamine (PubChem CID 107001028) has the molecular formula C17H25NO2 and a molecular weight of 275.39 g/mol. Its IUPAC name is N-[3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(2,2-dimethylcyclopropyl)methyl]ethanamine.

Molecular Properties

Compound NameN-[3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(2,2-dimethylcyclopropyl)methyl]ethanamine
PubChem CID107001028
Molecular FormulaC17H25NO2
Molecular Weight275.39 g/mol
Exact Mass275.19
IUPAC NameN-[3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(2,2-dimethylcyclopropyl)methyl]ethanamine
SMILESCCNC(c1ccc2c(c1)OCCCO2)C1CC1(C)C
InChIInChI=1S/C17H25NO2/c1-4-18-16(13-11-17(13,2)3)12-6-7-14-15(10-12)20-9-5-8-19-14/h6-7,10,13,16,18H,4-5,8-9,11H2,1-3H3
InChIKeyFKSWQRRCXAKVIU-UHFFFAOYSA-N
XLogP3.54
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(2,2-dimethylcyclopropyl)methyl]propan-1-amine
CID 107001092
N-[(2,2-dimethylcyclopropyl)-(3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]ethanamine
CID 107001259
N-[2,3-dihydro-1-benzofuran-5-yl-(2,2-dimethylcyclopropyl)methyl]ethanamine
CID 107001033
N-[cyclobutyl(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]ethanamine
CID 43489563
N-[3,4-dihydro-2H-1,5-benzodioxepin-7-yl(oxan-2-yl)methyl]ethanamine
CID 62215137
N-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]ethanamine
CID 43490475
N-[cycloheptyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]ethanamine
CID 62587740
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(2,2-dimethylcyclopentyl)-N-methylmethanamine
CID 107177185
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methyl-1-(2,2,3,3-tetramethylcyclopropyl)methanamine
CID 66476866
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N,2-diethylbutan-1-amine
CID 43489566
N-[(2,2-dimethylcyclopropyl)-(6-methyl-3-pyridinyl)methyl]ethanamine
CID 107004419
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-ethoxy-N-ethylpropan-1-amine
CID 105143404

Frequently Asked Questions

What is the IUPAC name of N-[3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(2,2-dimethylcyclopropyl)methyl]ethanamine?
The IUPAC name of N-[3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(2,2-dimethylcyclopropyl)methyl]ethanamine (CID 107001028) is N-[3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(2,2-dimethylcyclopropyl)methyl]ethanamine.
What is the SMILES notation for N-[3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(2,2-dimethylcyclopropyl)methyl]ethanamine?
The canonical SMILES for N-[3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(2,2-dimethylcyclopropyl)methyl]ethanamine is CCNC(c1ccc2c(c1)OCCCO2)C1CC1(C)C.
What is the InChIKey of N-[3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(2,2-dimethylcyclopropyl)methyl]ethanamine?
The InChIKey is FKSWQRRCXAKVIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO2/c1-4-18-16(13-11-17(13,2)3)12-6-7-14-15(10-12)20-9-5-8-19-14/h6-7,10,13,16,18H,4-5,8-9,11H2,1-3H3.
What are the key properties of N-[3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(2,2-dimethylcyclopropyl)methyl]ethanamine?
N-[3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(2,2-dimethylcyclopropyl)methyl]ethanamine has a molecular weight of 275.39 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(2,2-dimethylcyclopropyl)methyl]ethanamine is sourced from PubChem (CID 107001028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).