N-(1,5-dihydro-2,4-benzodioxepin-3-ylmethyl)cyclohexanamine

C16H23NO2 — CID 749536

IUPACN-(1,5-dihydro-2,4-benzodioxepin-3-ylmethyl)cyclohexanamine
SMILESc1ccc2c(c1)COC(CNC1CCCCC1)OC2
InChIInChI=1S/C16H23NO2/c1-2-8-15(9-3-1)17-10-16-18-11-13-6-4-5-7-14(13)12-19-16/h4-7,15-17H,1-3,8-12H2
InChIKeyDXZYHJARYCNAHJ-UHFFFAOYSA-N
MW261.36 g/mol
LogP2.98
Rot. Bonds3

About N-(1,5-dihydro-2,4-benzodioxepin-3-ylmethyl)cyclohexanamine

N-(1,5-dihydro-2,4-benzodioxepin-3-ylmethyl)cyclohexanamine (PubChem CID 749536) has the molecular formula C16H23NO2 and a molecular weight of 261.36 g/mol. Its IUPAC name is N-(1,5-dihydro-2,4-benzodioxepin-3-ylmethyl)cyclohexanamine.

Molecular Properties

Compound NameN-(1,5-dihydro-2,4-benzodioxepin-3-ylmethyl)cyclohexanamine
PubChem CID749536
Molecular FormulaC16H23NO2
Molecular Weight261.36 g/mol
Exact Mass261.17
IUPAC NameN-(1,5-dihydro-2,4-benzodioxepin-3-ylmethyl)cyclohexanamine
SMILESc1ccc2c(c1)COC(CNC1CCCCC1)OC2
InChIInChI=1S/C16H23NO2/c1-2-8-15(9-3-1)17-10-16-18-11-13-6-4-5-7-14(13)12-19-16/h4-7,15-17H,1-3,8-12H2
InChIKeyDXZYHJARYCNAHJ-UHFFFAOYSA-N
XLogP2.98
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.36
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(1,5-dihydro-2,4-benzodioxepin-3-ylmethyl)cyclohexanamine?
The IUPAC name of N-(1,5-dihydro-2,4-benzodioxepin-3-ylmethyl)cyclohexanamine (CID 749536) is N-(1,5-dihydro-2,4-benzodioxepin-3-ylmethyl)cyclohexanamine.
What is the SMILES notation for N-(1,5-dihydro-2,4-benzodioxepin-3-ylmethyl)cyclohexanamine?
The canonical SMILES for N-(1,5-dihydro-2,4-benzodioxepin-3-ylmethyl)cyclohexanamine is c1ccc2c(c1)COC(CNC1CCCCC1)OC2.
What is the InChIKey of N-(1,5-dihydro-2,4-benzodioxepin-3-ylmethyl)cyclohexanamine?
The InChIKey is DXZYHJARYCNAHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2/c1-2-8-15(9-3-1)17-10-16-18-11-13-6-4-5-7-14(13)12-19-16/h4-7,15-17H,1-3,8-12H2.
What are the key properties of N-(1,5-dihydro-2,4-benzodioxepin-3-ylmethyl)cyclohexanamine?
N-(1,5-dihydro-2,4-benzodioxepin-3-ylmethyl)cyclohexanamine has a molecular weight of 261.36 g/mol, XLogP of 2.98, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,5-dihydro-2,4-benzodioxepin-3-ylmethyl)cyclohexanamine is sourced from PubChem (CID 749536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).