N-[(1-ethylimidazol-2-yl)methyl]-1,3-benzodioxol-5-amine

C13H15N3O2 — CID 62356540

IUPACN-[(1-ethylimidazol-2-yl)methyl]-1,3-benzodioxol-5-amine
SMILESCCn1ccnc1CNc1ccc2c(c1)OCO2
InChIInChI=1S/C13H15N3O2/c1-2-16-6-5-14-13(16)8-15-10-3-4-11-12(7-10)18-9-17-11/h3-7,15H,2,8-9H2,1H3
InChIKeyAGSZVDKPBNIQPF-UHFFFAOYSA-N
MW245.28 g/mol
LogP2.24
Rot. Bonds4

About N-[(1-ethylimidazol-2-yl)methyl]-1,3-benzodioxol-5-amine

N-[(1-ethylimidazol-2-yl)methyl]-1,3-benzodioxol-5-amine (PubChem CID 62356540) has the molecular formula C13H15N3O2 and a molecular weight of 245.28 g/mol. Its IUPAC name is N-[(1-ethylimidazol-2-yl)methyl]-1,3-benzodioxol-5-amine.

Molecular Properties

Compound NameN-[(1-ethylimidazol-2-yl)methyl]-1,3-benzodioxol-5-amine
PubChem CID62356540
Molecular FormulaC13H15N3O2
Molecular Weight245.28 g/mol
Exact Mass245.12
IUPAC NameN-[(1-ethylimidazol-2-yl)methyl]-1,3-benzodioxol-5-amine
SMILESCCn1ccnc1CNc1ccc2c(c1)OCO2
InChIInChI=1S/C13H15N3O2/c1-2-16-6-5-14-13(16)8-15-10-3-4-11-12(7-10)18-9-17-11/h3-7,15H,2,8-9H2,1H3
InChIKeyAGSZVDKPBNIQPF-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-ethylimidazol-4-yl)methyl]-1,3-benzodioxol-5-amine
CID 66116957
3-chloro-N-[(1-ethylimidazol-2-yl)methyl]-4-methylaniline
CID 62357562
3-bromo-N-[(1-ethylimidazol-2-yl)methyl]-4-fluoroaniline
CID 115693757
3-ethyl-N-[(1-ethylimidazol-2-yl)methyl]aniline
CID 62356031
N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2,3-dihydro-1,4-benzodioxin-6-amine
CID 43111971
[3-[(1-ethylimidazol-2-yl)methylamino]phenyl]methanol
CID 62357927
N-[(1-ethylimidazol-2-yl)methyl]-4-(1,3-oxazol-5-yl)aniline
CID 62351715
2-chloro-5-[(1-ethylimidazol-2-yl)methylamino]benzonitrile
CID 62357250
N-[(1-ethylimidazol-2-yl)methyl]-3-(1,3,4-oxadiazol-2-yl)aniline
CID 62356208
N-[(1-ethylimidazol-2-yl)methyl]-4-methylsulfonylaniline
CID 62356891
N-[(1-ethylimidazol-2-yl)methyl]-2-propan-2-yl-1,3-benzoxazol-5-amine
CID 62350283
5-[(1-ethylimidazol-2-yl)methylamino]-2-fluorobenzamide
CID 62357763

Frequently Asked Questions

What is the IUPAC name of N-[(1-ethylimidazol-2-yl)methyl]-1,3-benzodioxol-5-amine?
The IUPAC name of N-[(1-ethylimidazol-2-yl)methyl]-1,3-benzodioxol-5-amine (CID 62356540) is N-[(1-ethylimidazol-2-yl)methyl]-1,3-benzodioxol-5-amine.
What is the SMILES notation for N-[(1-ethylimidazol-2-yl)methyl]-1,3-benzodioxol-5-amine?
The canonical SMILES for N-[(1-ethylimidazol-2-yl)methyl]-1,3-benzodioxol-5-amine is CCn1ccnc1CNc1ccc2c(c1)OCO2.
What is the InChIKey of N-[(1-ethylimidazol-2-yl)methyl]-1,3-benzodioxol-5-amine?
The InChIKey is AGSZVDKPBNIQPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2/c1-2-16-6-5-14-13(16)8-15-10-3-4-11-12(7-10)18-9-17-11/h3-7,15H,2,8-9H2,1H3.
What are the key properties of N-[(1-ethylimidazol-2-yl)methyl]-1,3-benzodioxol-5-amine?
N-[(1-ethylimidazol-2-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-[(1-ethylimidazol-2-yl)methyl]-1,3-benzodioxol-5-amine is sourced from PubChem (CID 62356540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).