[2-methyl-5-(6-methyl-1,3-benzodioxol-5-yl)-1H-pyrrol-3-yl]methanamine

C14H16N2O2 — CID 116828215

IUPAC[2-methyl-5-(6-methyl-1,3-benzodioxol-5-yl)-1H-pyrrol-3-yl]methanamine
SMILESCc1cc2c(cc1-c1cc(CN)c(C)[nH]1)OCO2
InChIInChI=1S/C14H16N2O2/c1-8-3-13-14(18-7-17-13)5-11(8)12-4-10(6-15)9(2)16-12/h3-5,16H,6-7,15H2,1-2H3
InChIKeyVJEZKQHUSWXAIO-UHFFFAOYSA-N
MW244.29 g/mol
LogP2.49
Rot. Bonds2

About [2-methyl-5-(6-methyl-1,3-benzodioxol-5-yl)-1H-pyrrol-3-yl]methanamine

[2-methyl-5-(6-methyl-1,3-benzodioxol-5-yl)-1H-pyrrol-3-yl]methanamine (PubChem CID 116828215) has the molecular formula C14H16N2O2 and a molecular weight of 244.29 g/mol. Its IUPAC name is [2-methyl-5-(6-methyl-1,3-benzodioxol-5-yl)-1H-pyrrol-3-yl]methanamine.

Molecular Properties

Compound Name[2-methyl-5-(6-methyl-1,3-benzodioxol-5-yl)-1H-pyrrol-3-yl]methanamine
PubChem CID116828215
Molecular FormulaC14H16N2O2
Molecular Weight244.29 g/mol
Exact Mass244.12
IUPAC Name[2-methyl-5-(6-methyl-1,3-benzodioxol-5-yl)-1H-pyrrol-3-yl]methanamine
SMILESCc1cc2c(cc1-c1cc(CN)c(C)[nH]1)OCO2
InChIInChI=1S/C14H16N2O2/c1-8-3-13-14(18-7-17-13)5-11(8)12-4-10(6-15)9(2)16-12/h3-5,16H,6-7,15H2,1-2H3
InChIKeyVJEZKQHUSWXAIO-UHFFFAOYSA-N
XLogP2.49
TPSA60.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[5-(6-methyl-1,3-benzodioxol-5-yl)-1H-imidazol-2-yl]hydrazine
CID 116884195
[2-methyl-6-(6-methyl-1,3-benzodioxol-5-yl)pyrimidin-4-yl]methanamine
CID 116857676
6-(6-methyl-1,3-benzodioxol-5-yl)-1H-pyrimidine-2-thione
CID 116900637
[4-methyl-6-(6-methyl-1,3-benzodioxol-5-yl)pyrimidin-2-yl]methanamine
CID 116892370
[4-methyl-2-(6-methyl-1,3-benzodioxol-5-yl)-1,3-thiazol-5-yl]methanamine
CID 116868184
5-(6-methyl-1,3-benzodioxol-5-yl)-1H-imidazole-2-carboxylic acid
CID 116878557
N-methyl-1-[2-methyl-5-(2,4,5-trimethylphenyl)-1H-pyrrol-3-yl]methanamine
CID 116828293
1-[(6-methyl-1,3-benzodioxol-5-yl)methyl]cyclopropan-1-amine
CID 117293533
2-(4-chloro-6-methyl-1,3-benzodioxol-5-yl)ethanamine
CID 84679932
2-chloro-4-methyl-6-(6-methyl-1,3-benzodioxol-5-yl)pyrimidine
CID 116897393
5-methyl-4-(6-methyl-1,3-benzodioxol-5-yl)-1,3-oxazol-2-amine
CID 116831874
1-(6-methyl-1,3-benzodioxol-5-yl)propane-1,3-diamine
CID 116932852

Frequently Asked Questions

What is the IUPAC name of [2-methyl-5-(6-methyl-1,3-benzodioxol-5-yl)-1H-pyrrol-3-yl]methanamine?
The IUPAC name of [2-methyl-5-(6-methyl-1,3-benzodioxol-5-yl)-1H-pyrrol-3-yl]methanamine (CID 116828215) is [2-methyl-5-(6-methyl-1,3-benzodioxol-5-yl)-1H-pyrrol-3-yl]methanamine.
What is the SMILES notation for [2-methyl-5-(6-methyl-1,3-benzodioxol-5-yl)-1H-pyrrol-3-yl]methanamine?
The canonical SMILES for [2-methyl-5-(6-methyl-1,3-benzodioxol-5-yl)-1H-pyrrol-3-yl]methanamine is Cc1cc2c(cc1-c1cc(CN)c(C)[nH]1)OCO2.
What is the InChIKey of [2-methyl-5-(6-methyl-1,3-benzodioxol-5-yl)-1H-pyrrol-3-yl]methanamine?
The InChIKey is VJEZKQHUSWXAIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2/c1-8-3-13-14(18-7-17-13)5-11(8)12-4-10(6-15)9(2)16-12/h3-5,16H,6-7,15H2,1-2H3.
What are the key properties of [2-methyl-5-(6-methyl-1,3-benzodioxol-5-yl)-1H-pyrrol-3-yl]methanamine?
[2-methyl-5-(6-methyl-1,3-benzodioxol-5-yl)-1H-pyrrol-3-yl]methanamine has a molecular weight of 244.29 g/mol, XLogP of 2.49, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-5-(6-methyl-1,3-benzodioxol-5-yl)-1H-pyrrol-3-yl]methanamine is sourced from PubChem (CID 116828215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).