(4-methoxy-1,3-benzodioxol-5-yl)methanamine

C9H11NO3 — CID 21294011

IUPAC(4-methoxy-1,3-benzodioxol-5-yl)methanamine
SMILESCOc1c(CN)ccc2c1OCO2
InChIInChI=1S/C9H11NO3/c1-11-8-6(4-10)2-3-7-9(8)13-5-12-7/h2-3H,4-5,10H2,1H3
InChIKeyHIIPUEPYYVQJCD-UHFFFAOYSA-N
MW181.19 g/mol
LogP0.88
Rot. Bonds2

About (4-methoxy-1,3-benzodioxol-5-yl)methanamine

(4-methoxy-1,3-benzodioxol-5-yl)methanamine (PubChem CID 21294011) has the molecular formula C9H11NO3 and a molecular weight of 181.19 g/mol. Its IUPAC name is (4-methoxy-1,3-benzodioxol-5-yl)methanamine.

Molecular Properties

Compound Name(4-methoxy-1,3-benzodioxol-5-yl)methanamine
PubChem CID21294011
Molecular FormulaC9H11NO3
Molecular Weight181.19 g/mol
Exact Mass181.07
IUPAC Name(4-methoxy-1,3-benzodioxol-5-yl)methanamine
SMILESCOc1c(CN)ccc2c1OCO2
InChIInChI=1S/C9H11NO3/c1-11-8-6(4-10)2-3-7-9(8)13-5-12-7/h2-3H,4-5,10H2,1H3
InChIKeyHIIPUEPYYVQJCD-UHFFFAOYSA-N
XLogP0.88
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.19
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-methoxy-1,3-benzodioxol-5-yl)ethanamine
CID 11127161
1-(4-methoxy-1,3-benzodioxol-5-yl)-2-methylpropan-2-amine
CID 117319983
2-(4-methoxy-1,3-benzodioxol-5-yl)ethanesulfonyl chloride
CID 84714862
1-[(4-methoxy-1,3-benzodioxol-5-yl)methyl]cyclopropan-1-ol
CID 117317889
5-(4-methoxy-1,3-benzodioxol-5-yl)pentanoic acid
CID 13170436
1-[2-(4-methoxy-1,3-benzodioxol-5-yl)ethyl]piperazine
CID 117415471
1-(4-methoxy-1,3-benzodioxol-5-yl)cyclobutan-1-amine
CID 117315660
1-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]cyclopropan-1-amine
CID 117342410
4,5-dimethoxy-6-methyl-1,3-benzodioxole
CID 59720306
CID 10446138
CID 10446138
4-(4-methoxy-1,3-benzodioxol-5-yl)-1H-pyrazol-5-amine
CID 117337608
2-[4-[tert-butyl(dimethyl)silyl]oxy-1,3-benzodioxol-5-yl]ethanamine
CID 167717212

Frequently Asked Questions

What is the IUPAC name of (4-methoxy-1,3-benzodioxol-5-yl)methanamine?
The IUPAC name of (4-methoxy-1,3-benzodioxol-5-yl)methanamine (CID 21294011) is (4-methoxy-1,3-benzodioxol-5-yl)methanamine.
What is the SMILES notation for (4-methoxy-1,3-benzodioxol-5-yl)methanamine?
The canonical SMILES for (4-methoxy-1,3-benzodioxol-5-yl)methanamine is COc1c(CN)ccc2c1OCO2.
What is the InChIKey of (4-methoxy-1,3-benzodioxol-5-yl)methanamine?
The InChIKey is HIIPUEPYYVQJCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO3/c1-11-8-6(4-10)2-3-7-9(8)13-5-12-7/h2-3H,4-5,10H2,1H3.
What are the key properties of (4-methoxy-1,3-benzodioxol-5-yl)methanamine?
(4-methoxy-1,3-benzodioxol-5-yl)methanamine has a molecular weight of 181.19 g/mol, XLogP of 0.88, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxy-1,3-benzodioxol-5-yl)methanamine is sourced from PubChem (CID 21294011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).