N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]cyclooctanamine

C18H27NO3 — CID 60590073

IUPACN-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]cyclooctanamine
SMILESCOc1cc(CNC2CCCCCCC2)cc2c1OCCO2
InChIInChI=1S/C18H27NO3/c1-20-16-11-14(12-17-18(16)22-10-9-21-17)13-19-15-7-5-3-2-4-6-8-15/h11-12,15,19H,2-10,13H2,1H3
InChIKeyBZGROLQNUMDWRG-UHFFFAOYSA-N
MW305.42 g/mol
LogP3.67
Rot. Bonds4

About N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]cyclooctanamine

N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]cyclooctanamine (PubChem CID 60590073) has the molecular formula C18H27NO3 and a molecular weight of 305.42 g/mol. Its IUPAC name is N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]cyclooctanamine.

Molecular Properties

Compound NameN-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]cyclooctanamine
PubChem CID60590073
Molecular FormulaC18H27NO3
Molecular Weight305.42 g/mol
Exact Mass305.20
IUPAC NameN-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]cyclooctanamine
SMILESCOc1cc(CNC2CCCCCCC2)cc2c1OCCO2
InChIInChI=1S/C18H27NO3/c1-20-16-11-14(12-17-18(16)22-10-9-21-17)13-19-15-7-5-3-2-4-6-8-15/h11-12,15,19H,2-10,13H2,1H3
InChIKeyBZGROLQNUMDWRG-UHFFFAOYSA-N
XLogP3.67
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]cyclopent-3-en-1-amine
CID 115696385
N-cyclopentyloxy-1-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methanamine
CID 83229552
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]cyclooctanamine
CID 43217019
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]cyclohexanamine
CID 43216998
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]cyclopentanamine
CID 43087524
1-cyclobutyl-N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]methanamine
CID 60790517
N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]propan-2-amine
CID 60657642
N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4-methylcyclohexan-1-amine
CID 103653357
3-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]azepan-2-one;hydrochloride
CID 56814243
N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3,4-dihydro-2H-chromen-4-amine;hydrochloride
CID 56827821
4-ethyl-N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]cyclohexan-1-amine
CID 115584764
4-[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]cyclohexan-1-ol;hydrochloride
CID 56827806

Frequently Asked Questions

What is the IUPAC name of N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]cyclooctanamine?
The IUPAC name of N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]cyclooctanamine (CID 60590073) is N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]cyclooctanamine.
What is the SMILES notation for N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]cyclooctanamine?
The canonical SMILES for N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]cyclooctanamine is COc1cc(CNC2CCCCCCC2)cc2c1OCCO2.
What is the InChIKey of N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]cyclooctanamine?
The InChIKey is BZGROLQNUMDWRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO3/c1-20-16-11-14(12-17-18(16)22-10-9-21-17)13-19-15-7-5-3-2-4-6-8-15/h11-12,15,19H,2-10,13H2,1H3.
What are the key properties of N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]cyclooctanamine?
N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]cyclooctanamine has a molecular weight of 305.42 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]cyclooctanamine is sourced from PubChem (CID 60590073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).