1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methyl-1-(2,2,3,3-tetramethylcyclopropyl)methanamine

C18H27NO2 — CID 66476866

IUPAC1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methyl-1-(2,2,3,3-tetramethylcyclopropyl)methanamine
SMILESCNC(c1ccc2c(c1)OCCCO2)C1C(C)(C)C1(C)C
InChIInChI=1S/C18H27NO2/c1-17(2)16(18(17,3)4)15(19-5)12-7-8-13-14(11-12)21-10-6-9-20-13/h7-8,11,15-16,19H,6,9-10H2,1-5H3
InChIKeyDMEMURBUUFYACM-UHFFFAOYSA-N
MW289.42 g/mol
LogP3.79
Rot. Bonds3

About 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methyl-1-(2,2,3,3-tetramethylcyclopropyl)methanamine

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methyl-1-(2,2,3,3-tetramethylcyclopropyl)methanamine (PubChem CID 66476866) has the molecular formula C18H27NO2 and a molecular weight of 289.42 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methyl-1-(2,2,3,3-tetramethylcyclopropyl)methanamine.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methyl-1-(2,2,3,3-tetramethylcyclopropyl)methanamine
PubChem CID66476866
Molecular FormulaC18H27NO2
Molecular Weight289.42 g/mol
Exact Mass289.20
IUPAC Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methyl-1-(2,2,3,3-tetramethylcyclopropyl)methanamine
SMILESCNC(c1ccc2c(c1)OCCCO2)C1C(C)(C)C1(C)C
InChIInChI=1S/C18H27NO2/c1-17(2)16(18(17,3)4)15(19-5)12-7-8-13-14(11-12)21-10-6-9-20-13/h7-8,11,15-16,19H,6,9-10H2,1-5H3
InChIKeyDMEMURBUUFYACM-UHFFFAOYSA-N
XLogP3.79
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2,3-dihydro-1,4-benzodioxin-6-yl-(2,2,3,3-tetramethylcyclopropyl)methyl]hydrazine
CID 105301064
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(2,2-dimethylcyclopentyl)-N-methylmethanamine
CID 107177185
N-[3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(2,2-dimethylcyclopropyl)methyl]ethanamine
CID 107001028
N-[3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(2,2-dimethylcyclopropyl)methyl]propan-1-amine
CID 107001092
2-chloro-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methylethanamine
CID 116952587
1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-methyl-1-(2,2,3,3-tetramethylcyclopropyl)methanamine
CID 66476106
N-[cyclobutyl(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]ethanamine
CID 43489563
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-1-(2-methyloxolan-3-yl)methanamine
CID 79758919
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N,3,3-trimethylbutan-1-amine
CID 43482082
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(3,4-dimethylcyclohexyl)-N-methylmethanamine
CID 104989112
[3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(2-methylcyclopentyl)methyl]hydrazine
CID 107193810
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N'-ethyl-N-methylethane-1,2-diamine
CID 116950300

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methyl-1-(2,2,3,3-tetramethylcyclopropyl)methanamine?
The IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methyl-1-(2,2,3,3-tetramethylcyclopropyl)methanamine (CID 66476866) is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methyl-1-(2,2,3,3-tetramethylcyclopropyl)methanamine.
What is the SMILES notation for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methyl-1-(2,2,3,3-tetramethylcyclopropyl)methanamine?
The canonical SMILES for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methyl-1-(2,2,3,3-tetramethylcyclopropyl)methanamine is CNC(c1ccc2c(c1)OCCCO2)C1C(C)(C)C1(C)C.
What is the InChIKey of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methyl-1-(2,2,3,3-tetramethylcyclopropyl)methanamine?
The InChIKey is DMEMURBUUFYACM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO2/c1-17(2)16(18(17,3)4)15(19-5)12-7-8-13-14(11-12)21-10-6-9-20-13/h7-8,11,15-16,19H,6,9-10H2,1-5H3.
What are the key properties of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methyl-1-(2,2,3,3-tetramethylcyclopropyl)methanamine?
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methyl-1-(2,2,3,3-tetramethylcyclopropyl)methanamine has a molecular weight of 289.42 g/mol, XLogP of 3.79, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methyl-1-(2,2,3,3-tetramethylcyclopropyl)methanamine is sourced from PubChem (CID 66476866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).