N-(1,3-benzodioxol-4-ylmethyl)oxan-3-amine

C13H17NO3 — CID 63360334

IUPACN-(1,3-benzodioxol-4-ylmethyl)oxan-3-amine
SMILESc1cc(CNC2CCCOC2)c2c(c1)OCO2
InChIInChI=1S/C13H17NO3/c1-3-10(13-12(5-1)16-9-17-13)7-14-11-4-2-6-15-8-11/h1,3,5,11,14H,2,4,6-9H2
InChIKeyFZMXZZQSJGZBCE-UHFFFAOYSA-N
MW235.28 g/mol
LogP1.68
Rot. Bonds3

About N-(1,3-benzodioxol-4-ylmethyl)oxan-3-amine

N-(1,3-benzodioxol-4-ylmethyl)oxan-3-amine (PubChem CID 63360334) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is N-(1,3-benzodioxol-4-ylmethyl)oxan-3-amine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-4-ylmethyl)oxan-3-amine
PubChem CID63360334
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC NameN-(1,3-benzodioxol-4-ylmethyl)oxan-3-amine
SMILESc1cc(CNC2CCCOC2)c2c(c1)OCO2
InChIInChI=1S/C13H17NO3/c1-3-10(13-12(5-1)16-9-17-13)7-14-11-4-2-6-15-8-11/h1,3,5,11,14H,2,4,6-9H2
InChIKeyFZMXZZQSJGZBCE-UHFFFAOYSA-N
XLogP1.68
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1,3-benzodioxol-4-ylmethyl)oxolan-3-amine
CID 63335644
N-(1,3-benzodioxol-4-ylmethyl)cyclopent-3-en-1-amine
CID 115696567
N-[(2-chloro-3-pyridinyl)methyl]oxan-3-amine
CID 115616389
N-(1,3-benzodioxol-4-ylmethyl)-1,4-dioxaspiro[4.5]decan-8-amine
CID 60958341
N-[(2-bromophenyl)methyl]oxan-3-amine
CID 63360139
N-(1,3-benzodioxol-4-ylmethyl)-2,6-dimethylcyclohexan-1-amine
CID 61212459
N-(1,3-benzodioxol-4-ylmethyl)-2-methylcyclohexan-1-amine
CID 43583510
(3R)-N-[(2,3-dimethoxyphenyl)methyl]oxan-3-amine
CID 95986911
N-(1,3-benzodioxol-4-ylmethyl)-2,2-diethyloxan-4-amine
CID 82765208
4-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)cyclohexan-1-ol
CID 43583461
N-(1,3-benzodioxol-4-ylmethyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine
CID 64863249
N-(1,3-benzodioxol-4-ylmethyl)-2,2,3,3-tetramethylcyclopropan-1-amine
CID 79357909

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-4-ylmethyl)oxan-3-amine?
The IUPAC name of N-(1,3-benzodioxol-4-ylmethyl)oxan-3-amine (CID 63360334) is N-(1,3-benzodioxol-4-ylmethyl)oxan-3-amine.
What is the SMILES notation for N-(1,3-benzodioxol-4-ylmethyl)oxan-3-amine?
The canonical SMILES for N-(1,3-benzodioxol-4-ylmethyl)oxan-3-amine is c1cc(CNC2CCCOC2)c2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-4-ylmethyl)oxan-3-amine?
The InChIKey is FZMXZZQSJGZBCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-3-10(13-12(5-1)16-9-17-13)7-14-11-4-2-6-15-8-11/h1,3,5,11,14H,2,4,6-9H2.
What are the key properties of N-(1,3-benzodioxol-4-ylmethyl)oxan-3-amine?
N-(1,3-benzodioxol-4-ylmethyl)oxan-3-amine has a molecular weight of 235.28 g/mol, XLogP of 1.68, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-4-ylmethyl)oxan-3-amine is sourced from PubChem (CID 63360334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).