1,3-benzodioxol-5-ylmethyl-[(1S,2S)-2-methoxycyclohexyl]azanium

C15H22NO3+ — CID 7448667

IUPAC1,3-benzodioxol-5-ylmethyl-[(1S,2S)-2-methoxycyclohexyl]azanium
SMILESCO[C@H]1CCCC[C@@H]1[NH2+]Cc1ccc2c(c1)OCO2
InChIInChI=1S/C15H21NO3/c1-17-13-5-3-2-4-12(13)16-9-11-6-7-14-15(8-11)19-10-18-14/h6-8,12-13,16H,2-5,9-10H2,1H3/p+1/t12-,13-/m0/s1
InChIKeyDTVPSAMSEBNWDT-STQMWFEESA-O
MW264.34 g/mol
LogP1.44
Rot. Bonds4

About 1,3-benzodioxol-5-ylmethyl-[(1S,2S)-2-methoxycyclohexyl]azanium

1,3-benzodioxol-5-ylmethyl-[(1S,2S)-2-methoxycyclohexyl]azanium (PubChem CID 7448667) has the molecular formula C15H22NO3+ and a molecular weight of 264.34 g/mol. Its IUPAC name is 1,3-benzodioxol-5-ylmethyl-[(1S,2S)-2-methoxycyclohexyl]azanium.

Molecular Properties

Compound Name1,3-benzodioxol-5-ylmethyl-[(1S,2S)-2-methoxycyclohexyl]azanium
PubChem CID7448667
Molecular FormulaC15H22NO3+
Molecular Weight264.34 g/mol
Exact Mass264.16
IUPAC Name1,3-benzodioxol-5-ylmethyl-[(1S,2S)-2-methoxycyclohexyl]azanium
SMILESCO[C@H]1CCCC[C@@H]1[NH2+]Cc1ccc2c(c1)OCO2
InChIInChI=1S/C15H21NO3/c1-17-13-5-3-2-4-12(13)16-9-11-6-7-14-15(8-11)19-10-18-14/h6-8,12-13,16H,2-5,9-10H2,1H3/p+1/t12-,13-/m0/s1
InChIKeyDTVPSAMSEBNWDT-STQMWFEESA-O
XLogP1.44
TPSA44.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.34
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1,3-benzodioxol-5-ylmethyl(cyclopentyl)azanium
CID 4745321
cis-(1R,2S)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methoxycyclohexan-1-amine
CID 7108642
1,3-benzodioxol-5-ylmethyl-(1-propylpiperidin-1-ium-4-yl)azanium
CID 7445965
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methoxycyclopentan-1-amine
CID 62087852
N-(1,3-benzodioxol-5-ylmethyl)-2-tert-butylcyclohexan-1-amine
CID 43078372
1-(1,3-benzodioxol-5-yl)-N-cyclopentyloxymethanamine
CID 83229225
1,3-benzodioxol-5-ylmethyl-[(3S)-1-ethyl-2,5-dioxopyrrolidin-3-yl]azanium
CID 2242855
2-(1,3-benzodioxol-5-yl)-1-cyclobutylethanone
CID 168896088
cis-(1R,2S)-2-(1,3-benzodioxol-5-ylmethyl)cyclohexan-1-amine
CID 10633393
[1-amino-2-(1,3-benzodioxol-5-yl)ethylidene]azanium
CID 6346816
5-(methoxymethoxymethyl)-1,3-benzodioxole
CID 20689919
N-(1,3-benzodioxol-5-ylmethyl)-2-methylcyclohexan-1-amine
CID 2852722

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-ylmethyl-[(1S,2S)-2-methoxycyclohexyl]azanium?
The IUPAC name of 1,3-benzodioxol-5-ylmethyl-[(1S,2S)-2-methoxycyclohexyl]azanium (CID 7448667) is 1,3-benzodioxol-5-ylmethyl-[(1S,2S)-2-methoxycyclohexyl]azanium.
What is the SMILES notation for 1,3-benzodioxol-5-ylmethyl-[(1S,2S)-2-methoxycyclohexyl]azanium?
The canonical SMILES for 1,3-benzodioxol-5-ylmethyl-[(1S,2S)-2-methoxycyclohexyl]azanium is CO[C@H]1CCCC[C@@H]1[NH2+]Cc1ccc2c(c1)OCO2.
What is the InChIKey of 1,3-benzodioxol-5-ylmethyl-[(1S,2S)-2-methoxycyclohexyl]azanium?
The InChIKey is DTVPSAMSEBNWDT-STQMWFEESA-O. The full InChI is InChI=1S/C15H21NO3/c1-17-13-5-3-2-4-12(13)16-9-11-6-7-14-15(8-11)19-10-18-14/h6-8,12-13,16H,2-5,9-10H2,1H3/p+1/t12-,13-/m0/s1.
What are the key properties of 1,3-benzodioxol-5-ylmethyl-[(1S,2S)-2-methoxycyclohexyl]azanium?
1,3-benzodioxol-5-ylmethyl-[(1S,2S)-2-methoxycyclohexyl]azanium has a molecular weight of 264.34 g/mol, XLogP of 1.44, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-ylmethyl-[(1S,2S)-2-methoxycyclohexyl]azanium is sourced from PubChem (CID 7448667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).