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

C17H25NO3 — CID 81329816

IUPACN-methyl-1-(3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(5-methyloxolan-2-yl)methanamine
SMILESCNC(c1ccc2c(c1)OCC(C)CO2)C1CCC(C)O1
InChIInChI=1S/C17H25NO3/c1-11-9-19-14-7-5-13(8-16(14)20-10-11)17(18-3)15-6-4-12(2)21-15/h5,7-8,11-12,15,17-18H,4,6,9-10H2,1-3H3
InChIKeyQLDADZYGHXCBPD-UHFFFAOYSA-N
MW291.39 g/mol
LogP2.92
Rot. Bonds3

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

N-methyl-1-(3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(5-methyloxolan-2-yl)methanamine (PubChem CID 81329816) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is N-methyl-1-(3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(5-methyloxolan-2-yl)methanamine.

Molecular Properties

Compound NameN-methyl-1-(3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(5-methyloxolan-2-yl)methanamine
PubChem CID81329816
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC NameN-methyl-1-(3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(5-methyloxolan-2-yl)methanamine
SMILESCNC(c1ccc2c(c1)OCC(C)CO2)C1CCC(C)O1
InChIInChI=1S/C17H25NO3/c1-11-9-19-14-7-5-13(8-16(14)20-10-11)17(18-3)15-6-4-12(2)21-15/h5,7-8,11-12,15,17-18H,4,6,9-10H2,1-3H3
InChIKeyQLDADZYGHXCBPD-UHFFFAOYSA-N
XLogP2.92
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-methyl-1-(5-methyloxolan-2-yl)-1-naphthalen-2-ylmethanamine
CID 115850967
1-(4-bromophenyl)-N-methyl-1-(5-methyloxolan-2-yl)methanamine
CID 81330124
1-(3-chloro-4-methoxyphenyl)-N-methyl-1-(5-methyloxolan-2-yl)methanamine
CID 81330123
N-methyl-1-(5-methyloxolan-2-yl)-1-(4-propan-2-yloxyphenyl)methanamine
CID 81329924
3-methyl-6-[methylamino-(5-methyloxolan-2-yl)methyl]-1,3-benzoxazol-2-one
CID 81329934
N-methyl-1-(5-methyloxolan-2-yl)-1-(5-methylthiophen-3-yl)methanamine
CID 104991165
N-[(2,2-dimethylcyclopropyl)-(3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]ethanamine
CID 107001259
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-1-(2-methyloxolan-3-yl)methanamine
CID 79758919
8-[methylamino-(5-methyloxolan-2-yl)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one
CID 104525689
2,2-difluoro-1-(3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanol
CID 113435258
1-(2-bromofuran-3-yl)-N-methyl-1-(3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanamine
CID 106851825
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(3,4-dimethylcyclohexyl)-N-methylmethanamine
CID 104989112

Frequently Asked Questions

What is the IUPAC name of N-methyl-1-(3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(5-methyloxolan-2-yl)methanamine?
The IUPAC name of N-methyl-1-(3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(5-methyloxolan-2-yl)methanamine (CID 81329816) is N-methyl-1-(3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(5-methyloxolan-2-yl)methanamine.
What is the SMILES notation for N-methyl-1-(3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(5-methyloxolan-2-yl)methanamine?
The canonical SMILES for N-methyl-1-(3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(5-methyloxolan-2-yl)methanamine is CNC(c1ccc2c(c1)OCC(C)CO2)C1CCC(C)O1.
What is the InChIKey of N-methyl-1-(3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(5-methyloxolan-2-yl)methanamine?
The InChIKey is QLDADZYGHXCBPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3/c1-11-9-19-14-7-5-13(8-16(14)20-10-11)17(18-3)15-6-4-12(2)21-15/h5,7-8,11-12,15,17-18H,4,6,9-10H2,1-3H3.
What are the key properties of N-methyl-1-(3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(5-methyloxolan-2-yl)methanamine?
N-methyl-1-(3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(5-methyloxolan-2-yl)methanamine has a molecular weight of 291.39 g/mol, XLogP of 2.92, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-(3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(5-methyloxolan-2-yl)methanamine is sourced from PubChem (CID 81329816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).