1,3-benzodioxol-5-yl(cycloheptyl)methanamine

C15H21NO2 — CID 82931380

IUPAC1,3-benzodioxol-5-yl(cycloheptyl)methanamine
SMILESNC(c1ccc2c(c1)OCO2)C1CCCCCC1
InChIInChI=1S/C15H21NO2/c16-15(11-5-3-1-2-4-6-11)12-7-8-13-14(9-12)18-10-17-13/h7-9,11,15H,1-6,10,16H2
InChIKeyWFCVXPIPMNWQHW-UHFFFAOYSA-N
MW247.34 g/mol
LogP3.39
Rot. Bonds2

About 1,3-benzodioxol-5-yl(cycloheptyl)methanamine

1,3-benzodioxol-5-yl(cycloheptyl)methanamine (PubChem CID 82931380) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is 1,3-benzodioxol-5-yl(cycloheptyl)methanamine.

Molecular Properties

Compound Name1,3-benzodioxol-5-yl(cycloheptyl)methanamine
PubChem CID82931380
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Name1,3-benzodioxol-5-yl(cycloheptyl)methanamine
SMILESNC(c1ccc2c(c1)OCO2)C1CCCCCC1
InChIInChI=1S/C15H21NO2/c16-15(11-5-3-1-2-4-6-11)12-7-8-13-14(9-12)18-10-17-13/h7-9,11,15H,1-6,10,16H2
InChIKeyWFCVXPIPMNWQHW-UHFFFAOYSA-N
XLogP3.39
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(S)-1,3-benzodioxol-5-yl(cyclohexyl)methanamine;hydrochloride
CID 171236430
cyclooctyl(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine
CID 65018205
1,3-benzodioxol-5-yl(cycloheptyl)methanol
CID 82929316
cyclooctyl(2,3-dihydro-1-benzofuran-5-yl)methanamine
CID 65018642
(S)-cyclohexyl(2,3-dihydro-1-benzofuran-5-yl)methanamine
CID 28500273
cyclooctyl(1,3-dihydro-2-benzofuran-5-yl)methanamine
CID 65018267
N-[1-(1,3-benzodioxol-5-yl)ethyl]cyclohexanamine
CID 43189952
1-(1,3-benzodioxol-5-yl)-2-(cyclooctylamino)ethanol
CID 60896946
(1R)-1-(1,3-benzodioxol-5-yl)-2-cyclopropylethanamine;hydrochloride
CID 171216786
cyclopentyl(2,3-dihydro-1,4-benzodioxin-6-yl)methanol
CID 61086943
N-[1-(1,3-benzodioxol-5-yl)ethyl]cyclopentanamine
CID 43190395
6-[amino(cyclooctyl)methyl]-4H-1,4-benzoxazin-3-one
CID 65018254

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-yl(cycloheptyl)methanamine?
The IUPAC name of 1,3-benzodioxol-5-yl(cycloheptyl)methanamine (CID 82931380) is 1,3-benzodioxol-5-yl(cycloheptyl)methanamine.
What is the SMILES notation for 1,3-benzodioxol-5-yl(cycloheptyl)methanamine?
The canonical SMILES for 1,3-benzodioxol-5-yl(cycloheptyl)methanamine is NC(c1ccc2c(c1)OCO2)C1CCCCCC1.
What is the InChIKey of 1,3-benzodioxol-5-yl(cycloheptyl)methanamine?
The InChIKey is WFCVXPIPMNWQHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2/c16-15(11-5-3-1-2-4-6-11)12-7-8-13-14(9-12)18-10-17-13/h7-9,11,15H,1-6,10,16H2.
What are the key properties of 1,3-benzodioxol-5-yl(cycloheptyl)methanamine?
1,3-benzodioxol-5-yl(cycloheptyl)methanamine has a molecular weight of 247.34 g/mol, XLogP of 3.39, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-yl(cycloheptyl)methanamine is sourced from PubChem (CID 82931380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).