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

C17H25NO3 — CID 62215137

IUPACN-[3,4-dihydro-2H-1,5-benzodioxepin-7-yl(oxan-2-yl)methyl]ethanamine
SMILESCCNC(c1ccc2c(c1)OCCCO2)C1CCCCO1
InChIInChI=1S/C17H25NO3/c1-2-18-17(15-6-3-4-9-20-15)13-7-8-14-16(12-13)21-11-5-10-19-14/h7-8,12,15,17-18H,2-6,9-11H2,1H3
InChIKeyWWCREFILEJFQMO-UHFFFAOYSA-N
MW291.39 g/mol
LogP3.07
Rot. Bonds4

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

N-[3,4-dihydro-2H-1,5-benzodioxepin-7-yl(oxan-2-yl)methyl]ethanamine (PubChem CID 62215137) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is N-[3,4-dihydro-2H-1,5-benzodioxepin-7-yl(oxan-2-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[3,4-dihydro-2H-1,5-benzodioxepin-7-yl(oxan-2-yl)methyl]ethanamine
PubChem CID62215137
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC NameN-[3,4-dihydro-2H-1,5-benzodioxepin-7-yl(oxan-2-yl)methyl]ethanamine
SMILESCCNC(c1ccc2c(c1)OCCCO2)C1CCCCO1
InChIInChI=1S/C17H25NO3/c1-2-18-17(15-6-3-4-9-20-15)13-7-8-14-16(12-13)21-11-5-10-19-14/h7-8,12,15,17-18H,2-6,9-11H2,1H3
InChIKeyWWCREFILEJFQMO-UHFFFAOYSA-N
XLogP3.07
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2,3-dihydro-1,4-benzodioxin-6-yl(oxolan-2-yl)methyl]propan-1-amine
CID 43495861
N-[cyclobutyl(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]ethanamine
CID 43489563
N-[cycloheptyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]ethanamine
CID 62587740
N-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]ethanamine
CID 43490475
N-[3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(2,2-dimethylcyclopropyl)methyl]ethanamine
CID 107001028
N-[(2-methylquinolin-6-yl)-(oxan-2-yl)methyl]ethanamine
CID 105020825
6-[ethylamino(oxan-2-yl)methyl]-3-methyl-1,3-benzoxazol-2-one
CID 62300021
N-[(3-bromo-4-propoxyphenyl)-(oxan-2-yl)methyl]ethanamine
CID 104658037
N-[(3,5-difluorophenyl)-(oxolan-2-yl)methyl]ethanamine
CID 65328304
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N,2-diethylbutan-1-amine
CID 43489566
N-[(3,4-difluorophenyl)-(oxan-2-yl)methyl]propan-1-amine
CID 62213882
N-[[4-(2-methoxyethyl)phenyl]-(oxolan-2-yl)methyl]ethanamine
CID 43489770

Frequently Asked Questions

What is the IUPAC name of N-[3,4-dihydro-2H-1,5-benzodioxepin-7-yl(oxan-2-yl)methyl]ethanamine?
The IUPAC name of N-[3,4-dihydro-2H-1,5-benzodioxepin-7-yl(oxan-2-yl)methyl]ethanamine (CID 62215137) is N-[3,4-dihydro-2H-1,5-benzodioxepin-7-yl(oxan-2-yl)methyl]ethanamine.
What is the SMILES notation for N-[3,4-dihydro-2H-1,5-benzodioxepin-7-yl(oxan-2-yl)methyl]ethanamine?
The canonical SMILES for N-[3,4-dihydro-2H-1,5-benzodioxepin-7-yl(oxan-2-yl)methyl]ethanamine is CCNC(c1ccc2c(c1)OCCCO2)C1CCCCO1.
What is the InChIKey of N-[3,4-dihydro-2H-1,5-benzodioxepin-7-yl(oxan-2-yl)methyl]ethanamine?
The InChIKey is WWCREFILEJFQMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3/c1-2-18-17(15-6-3-4-9-20-15)13-7-8-14-16(12-13)21-11-5-10-19-14/h7-8,12,15,17-18H,2-6,9-11H2,1H3.
What are the key properties of N-[3,4-dihydro-2H-1,5-benzodioxepin-7-yl(oxan-2-yl)methyl]ethanamine?
N-[3,4-dihydro-2H-1,5-benzodioxepin-7-yl(oxan-2-yl)methyl]ethanamine has a molecular weight of 291.39 g/mol, XLogP of 3.07, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,4-dihydro-2H-1,5-benzodioxepin-7-yl(oxan-2-yl)methyl]ethanamine is sourced from PubChem (CID 62215137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).