1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(2,2-dimethylcyclopentyl)-N-methylmethanamine

C18H27NO2 — CID 107177185

IUPAC1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(2,2-dimethylcyclopentyl)-N-methylmethanamine
SMILESCNC(c1ccc2c(c1)OCCCO2)C1CCCC1(C)C
InChIInChI=1S/C18H27NO2/c1-18(2)9-4-6-14(18)17(19-3)13-7-8-15-16(12-13)21-11-5-10-20-15/h7-8,12,14,17,19H,4-6,9-11H2,1-3H3
InChIKeyYGOJHTPJVXILLP-UHFFFAOYSA-N
MW289.42 g/mol
LogP3.93
Rot. Bonds3

About 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(2,2-dimethylcyclopentyl)-N-methylmethanamine

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(2,2-dimethylcyclopentyl)-N-methylmethanamine (PubChem CID 107177185) 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)-1-(2,2-dimethylcyclopentyl)-N-methylmethanamine.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(2,2-dimethylcyclopentyl)-N-methylmethanamine
PubChem CID107177185
Molecular FormulaC18H27NO2
Molecular Weight289.42 g/mol
Exact Mass289.20
IUPAC Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(2,2-dimethylcyclopentyl)-N-methylmethanamine
SMILESCNC(c1ccc2c(c1)OCCCO2)C1CCCC1(C)C
InChIInChI=1S/C18H27NO2/c1-18(2)9-4-6-14(18)17(19-3)13-7-8-15-16(12-13)21-11-5-10-20-15/h7-8,12,14,17,19H,4-6,9-11H2,1-3H3
InChIKeyYGOJHTPJVXILLP-UHFFFAOYSA-N
XLogP3.93
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 ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2,3-dihydro-1,4-benzodioxin-6-yl-(2,2-dimethylcyclopentyl)methyl]hydrazine
CID 107193749
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methyl-1-(2,2,3,3-tetramethylcyclopropyl)methanamine
CID 66476866
6-[bromo-(2,2-dimethylcyclopentyl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 107182199
1-(2,2-dimethylcyclopentyl)-N-methyl-1-naphthalen-2-ylmethanamine
CID 107188518
1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(2,2-dimethylcyclopentyl)-N-methylmethanamine
CID 107177289
1-(2,2-dimethylcyclohexyl)-N-methyl-1-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanamine
CID 107177306
1-(4-chlorophenyl)-1-(2,2-dimethylcyclopentyl)-N-methylmethanamine
CID 107177171
N-[3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(2,2-dimethylcyclopropyl)methyl]ethanamine
CID 107001028
1-(2,2-dimethylcyclopentyl)-N-methyl-1-(6-methyl-3-pyridinyl)methanamine
CID 107188705
1-(3,4-difluorophenyl)-1-(2,2-dimethylcyclohexyl)-N-methylmethanamine
CID 107177248
N-[3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(2,2-dimethylcyclopropyl)methyl]propan-1-amine
CID 107001092
(2,2-dimethylcyclopentyl)-(3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanol
CID 107181761

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(2,2-dimethylcyclopentyl)-N-methylmethanamine?
The IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(2,2-dimethylcyclopentyl)-N-methylmethanamine (CID 107177185) is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(2,2-dimethylcyclopentyl)-N-methylmethanamine.
What is the SMILES notation for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(2,2-dimethylcyclopentyl)-N-methylmethanamine?
The canonical SMILES for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(2,2-dimethylcyclopentyl)-N-methylmethanamine is CNC(c1ccc2c(c1)OCCCO2)C1CCCC1(C)C.
What is the InChIKey of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(2,2-dimethylcyclopentyl)-N-methylmethanamine?
The InChIKey is YGOJHTPJVXILLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO2/c1-18(2)9-4-6-14(18)17(19-3)13-7-8-15-16(12-13)21-11-5-10-20-15/h7-8,12,14,17,19H,4-6,9-11H2,1-3H3.
What are the key properties of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(2,2-dimethylcyclopentyl)-N-methylmethanamine?
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(2,2-dimethylcyclopentyl)-N-methylmethanamine has a molecular weight of 289.42 g/mol, XLogP of 3.93, 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)-1-(2,2-dimethylcyclopentyl)-N-methylmethanamine is sourced from PubChem (CID 107177185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).