N-[cycloheptyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]ethanamine

C18H27NO2 — CID 62587740

IUPACN-[cycloheptyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]ethanamine
SMILESCCNC(c1ccc2c(c1)OCCO2)C1CCCCCC1
InChIInChI=1S/C18H27NO2/c1-2-19-18(14-7-5-3-4-6-8-14)15-9-10-16-17(13-15)21-12-11-20-16/h9-10,13-14,18-19H,2-8,11-12H2,1H3
InChIKeyPIRLCXHAIPVOCJ-UHFFFAOYSA-N
MW289.42 g/mol
LogP4.08
Rot. Bonds4

About N-[cycloheptyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]ethanamine

N-[cycloheptyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]ethanamine (PubChem CID 62587740) has the molecular formula C18H27NO2 and a molecular weight of 289.42 g/mol. Its IUPAC name is N-[cycloheptyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[cycloheptyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]ethanamine
PubChem CID62587740
Molecular FormulaC18H27NO2
Molecular Weight289.42 g/mol
Exact Mass289.20
IUPAC NameN-[cycloheptyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]ethanamine
SMILESCCNC(c1ccc2c(c1)OCCO2)C1CCCCCC1
InChIInChI=1S/C18H27NO2/c1-2-19-18(14-7-5-3-4-6-8-14)15-9-10-16-17(13-15)21-12-11-20-16/h9-10,13-14,18-19H,2-8,11-12H2,1H3
InChIKeyPIRLCXHAIPVOCJ-UHFFFAOYSA-N
XLogP4.08
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]ethanamine
CID 43490475
N-[cyclobutyl(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]ethanamine
CID 43489563
[cyclopentyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]hydrazine
CID 105204466
N-[3,4-dihydro-2H-1,5-benzodioxepin-7-yl(oxan-2-yl)methyl]ethanamine
CID 62215137
N-[cyclohexyl-(3,3-dimethyl-2H-1-benzofuran-5-yl)methyl]ethanamine
CID 107293750
N-[cycloheptyl-(3,4-dimethylphenyl)methyl]ethanamine
CID 63507724
N-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-cyclopentylmethyl]ethanamine
CID 43492667
N-[3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(2,2-dimethylcyclopropyl)methyl]ethanamine
CID 107001028
N-[(3-chloro-4-iodophenyl)-cycloheptylmethyl]ethanamine
CID 103216098
N-[cyclohexyl(3,4-dihydro-2H-chromen-6-yl)methyl]propan-1-amine
CID 63503431
N-[cycloheptyl(naphthalen-2-yl)methyl]ethanamine
CID 65399024
N-[cycloheptyl-(3,4-dimethoxyphenyl)methyl]ethanamine
CID 62587576

Frequently Asked Questions

What is the IUPAC name of N-[cycloheptyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]ethanamine?
The IUPAC name of N-[cycloheptyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]ethanamine (CID 62587740) is N-[cycloheptyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]ethanamine.
What is the SMILES notation for N-[cycloheptyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]ethanamine?
The canonical SMILES for N-[cycloheptyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]ethanamine is CCNC(c1ccc2c(c1)OCCO2)C1CCCCCC1.
What is the InChIKey of N-[cycloheptyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]ethanamine?
The InChIKey is PIRLCXHAIPVOCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO2/c1-2-19-18(14-7-5-3-4-6-8-14)15-9-10-16-17(13-15)21-12-11-20-16/h9-10,13-14,18-19H,2-8,11-12H2,1H3.
What are the key properties of N-[cycloheptyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]ethanamine?
N-[cycloheptyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]ethanamine has a molecular weight of 289.42 g/mol, XLogP of 4.08, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[cycloheptyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]ethanamine is sourced from PubChem (CID 62587740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).