N-[(3-ethylimidazol-4-yl)methyl]-1,3-benzodioxol-5-amine

C13H15N3O2 — CID 66116957

IUPACN-[(3-ethylimidazol-4-yl)methyl]-1,3-benzodioxol-5-amine
SMILESCCn1cncc1CNc1ccc2c(c1)OCO2
InChIInChI=1S/C13H15N3O2/c1-2-16-8-14-6-11(16)7-15-10-3-4-12-13(5-10)18-9-17-12/h3-6,8,15H,2,7,9H2,1H3
InChIKeyHOYLRJIIMGHKSN-UHFFFAOYSA-N
MW245.28 g/mol
LogP2.24
Rot. Bonds4

About N-[(3-ethylimidazol-4-yl)methyl]-1,3-benzodioxol-5-amine

N-[(3-ethylimidazol-4-yl)methyl]-1,3-benzodioxol-5-amine (PubChem CID 66116957) has the molecular formula C13H15N3O2 and a molecular weight of 245.28 g/mol. Its IUPAC name is N-[(3-ethylimidazol-4-yl)methyl]-1,3-benzodioxol-5-amine.

Molecular Properties

Compound NameN-[(3-ethylimidazol-4-yl)methyl]-1,3-benzodioxol-5-amine
PubChem CID66116957
Molecular FormulaC13H15N3O2
Molecular Weight245.28 g/mol
Exact Mass245.12
IUPAC NameN-[(3-ethylimidazol-4-yl)methyl]-1,3-benzodioxol-5-amine
SMILESCCn1cncc1CNc1ccc2c(c1)OCO2
InChIInChI=1S/C13H15N3O2/c1-2-16-8-14-6-11(16)7-15-10-3-4-12-13(5-10)18-9-17-12/h3-6,8,15H,2,7,9H2,1H3
InChIKeyHOYLRJIIMGHKSN-UHFFFAOYSA-N
XLogP2.24
TPSA48.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
CID 66116369
N-[(1-ethylimidazol-2-yl)methyl]-1,3-benzodioxol-5-amine
CID 62356540
N-[(3-ethylimidazol-4-yl)methyl]-3-fluoro-4-methoxyaniline
CID 66135424
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(3-ethylimidazol-4-yl)methyl]ethanamine
CID 66117366
3-[(3-ethylimidazol-4-yl)methylamino]benzonitrile
CID 66119257
2-chloro-5-[(3-ethylimidazol-4-yl)methylamino]benzonitrile
CID 66135638
3-chloro-4-ethoxy-N-[(3-ethylimidazol-4-yl)methyl]aniline
CID 66134229
N-[(3-ethylimidazol-4-yl)methyl]-3-(1,3,4-oxadiazol-2-yl)aniline
CID 66133774
N-[(3-ethylimidazol-4-yl)methyl]-2-methyl-1,3-benzothiazol-6-amine
CID 66135636
N-[(3-ethylimidazol-4-yl)methyl]-3-methyl-4-nitroaniline
CID 66133434
N-[(1-butan-2-ylpyrazol-3-yl)methyl]-1,3-benzodioxol-5-amine
CID 64801213
methyl 3-[(3-ethylimidazol-4-yl)methylamino]benzoate
CID 66133977

Frequently Asked Questions

What is the IUPAC name of N-[(3-ethylimidazol-4-yl)methyl]-1,3-benzodioxol-5-amine?
The IUPAC name of N-[(3-ethylimidazol-4-yl)methyl]-1,3-benzodioxol-5-amine (CID 66116957) is N-[(3-ethylimidazol-4-yl)methyl]-1,3-benzodioxol-5-amine.
What is the SMILES notation for N-[(3-ethylimidazol-4-yl)methyl]-1,3-benzodioxol-5-amine?
The canonical SMILES for N-[(3-ethylimidazol-4-yl)methyl]-1,3-benzodioxol-5-amine is CCn1cncc1CNc1ccc2c(c1)OCO2.
What is the InChIKey of N-[(3-ethylimidazol-4-yl)methyl]-1,3-benzodioxol-5-amine?
The InChIKey is HOYLRJIIMGHKSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2/c1-2-16-8-14-6-11(16)7-15-10-3-4-12-13(5-10)18-9-17-12/h3-6,8,15H,2,7,9H2,1H3.
What are the key properties of N-[(3-ethylimidazol-4-yl)methyl]-1,3-benzodioxol-5-amine?
N-[(3-ethylimidazol-4-yl)methyl]-1,3-benzodioxol-5-amine has a molecular weight of 245.28 g/mol, XLogP of 2.24, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-ethylimidazol-4-yl)methyl]-1,3-benzodioxol-5-amine is sourced from PubChem (CID 66116957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).