1,3-benzodioxol-5-ylmethyl(cyclopentyl)azanium

C13H18NO2+ — CID 4745321

IUPAC1,3-benzodioxol-5-ylmethyl(cyclopentyl)azanium
SMILESc1cc2c(cc1C[NH2+]C1CCCC1)OCO2
InChIInChI=1S/C13H17NO2/c1-2-4-11(3-1)14-8-10-5-6-12-13(7-10)16-9-15-12/h5-7,11,14H,1-4,8-9H2/p+1
InChIKeyLOYZMUZNAPZSOX-UHFFFAOYSA-O
MW220.29 g/mol
LogP1.42
Rot. Bonds3

About 1,3-benzodioxol-5-ylmethyl(cyclopentyl)azanium

1,3-benzodioxol-5-ylmethyl(cyclopentyl)azanium (PubChem CID 4745321) has the molecular formula C13H18NO2+ and a molecular weight of 220.29 g/mol. Its IUPAC name is 1,3-benzodioxol-5-ylmethyl(cyclopentyl)azanium.

Molecular Properties

Compound Name1,3-benzodioxol-5-ylmethyl(cyclopentyl)azanium
PubChem CID4745321
Molecular FormulaC13H18NO2+
Molecular Weight220.29 g/mol
Exact Mass220.13
IUPAC Name1,3-benzodioxol-5-ylmethyl(cyclopentyl)azanium
SMILESc1cc2c(cc1C[NH2+]C1CCCC1)OCO2
InChIInChI=1S/C13H17NO2/c1-2-4-11(3-1)14-8-10-5-6-12-13(7-10)16-9-15-12/h5-7,11,14H,1-4,8-9H2/p+1
InChIKeyLOYZMUZNAPZSOX-UHFFFAOYSA-O
XLogP1.42
TPSA35.07 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.29
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1,3-benzodioxol-5-ylmethyl-(1-propylpiperidin-1-ium-4-yl)azanium
CID 7445965
1,3-benzodioxol-5-ylmethyl-[(1S,2S)-2-methoxycyclohexyl]azanium
CID 7448667
cis-(1R,2S)-2-(1,3-benzodioxol-5-ylmethyl)cyclohexan-1-amine
CID 10633393
N-(1,3-benzodioxol-5-ylmethyl)-2-methylcyclohexan-1-amine
CID 2852722
N-(1,3-benzodioxol-5-ylmethyl)-2-tert-butylcyclohexan-1-amine
CID 43078372
1-(1,3-benzodioxol-5-yl)-N-cyclopentyloxymethanamine
CID 83229225
3-(1,3-benzodioxol-5-yl)-N-[(1S,2S)-2-hydroxycyclohexyl]propanamide
CID 104956680
2-(1,3-benzodioxol-5-yl)-1-cyclobutylethanone
CID 168896088
N-(1,3-benzodioxol-5-ylmethyl)-N-cyclopentylpyridine-4-carboxamide
CID 8894049
N'-(1,3-benzodioxol-5-ylmethyl)cyclopentanecarboximidamide
CID 63174498
1,3-benzodioxol-5-ylmethyl-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]azanium
CID 7236826
4-(aminomethyl)-N-(1,3-benzodioxol-5-ylmethyl)-N-cyclohexylbenzamide
CID 119317902

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-ylmethyl(cyclopentyl)azanium?
The IUPAC name of 1,3-benzodioxol-5-ylmethyl(cyclopentyl)azanium (CID 4745321) is 1,3-benzodioxol-5-ylmethyl(cyclopentyl)azanium.
What is the SMILES notation for 1,3-benzodioxol-5-ylmethyl(cyclopentyl)azanium?
The canonical SMILES for 1,3-benzodioxol-5-ylmethyl(cyclopentyl)azanium is c1cc2c(cc1C[NH2+]C1CCCC1)OCO2.
What is the InChIKey of 1,3-benzodioxol-5-ylmethyl(cyclopentyl)azanium?
The InChIKey is LOYZMUZNAPZSOX-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H17NO2/c1-2-4-11(3-1)14-8-10-5-6-12-13(7-10)16-9-15-12/h5-7,11,14H,1-4,8-9H2/p+1.
What are the key properties of 1,3-benzodioxol-5-ylmethyl(cyclopentyl)azanium?
1,3-benzodioxol-5-ylmethyl(cyclopentyl)azanium has a molecular weight of 220.29 g/mol, XLogP of 1.42, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-ylmethyl(cyclopentyl)azanium is sourced from PubChem (CID 4745321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).