1-[1-(1,3-benzodioxol-5-yl)imidazol-4-yl]cyclopropan-1-amine

C13H13N3O2 — CID 130469853

IUPAC1-[1-(1,3-benzodioxol-5-yl)imidazol-4-yl]cyclopropan-1-amine
SMILESNC1(c2cn(-c3ccc4c(c3)OCO4)cn2)CC1
InChIInChI=1S/C13H13N3O2/c14-13(3-4-13)12-6-16(7-15-12)9-1-2-10-11(5-9)18-8-17-10/h1-2,5-7H,3-4,8,14H2
InChIKeyDAEBVWOLJJQRTC-UHFFFAOYSA-N
MW243.27 g/mol
LogP1.55
Rot. Bonds2

About 1-[1-(1,3-benzodioxol-5-yl)imidazol-4-yl]cyclopropan-1-amine

1-[1-(1,3-benzodioxol-5-yl)imidazol-4-yl]cyclopropan-1-amine (PubChem CID 130469853) has the molecular formula C13H13N3O2 and a molecular weight of 243.27 g/mol. Its IUPAC name is 1-[1-(1,3-benzodioxol-5-yl)imidazol-4-yl]cyclopropan-1-amine.

Molecular Properties

Compound Name1-[1-(1,3-benzodioxol-5-yl)imidazol-4-yl]cyclopropan-1-amine
PubChem CID130469853
Molecular FormulaC13H13N3O2
Molecular Weight243.27 g/mol
Exact Mass243.10
IUPAC Name1-[1-(1,3-benzodioxol-5-yl)imidazol-4-yl]cyclopropan-1-amine
SMILESNC1(c2cn(-c3ccc4c(c3)OCO4)cn2)CC1
InChIInChI=1S/C13H13N3O2/c14-13(3-4-13)12-6-16(7-15-12)9-1-2-10-11(5-9)18-8-17-10/h1-2,5-7H,3-4,8,14H2
InChIKeyDAEBVWOLJJQRTC-UHFFFAOYSA-N
XLogP1.55
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.27
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[1-(1,3-benzodioxol-5-yl)imidazol-4-yl]methoxymethyl]pyridine
CID 118342261
[4-amino-1-(1,3-benzodioxol-5-yl)piperidin-4-yl]methanol
CID 117012141
1-[[1-(1,3-benzodioxol-5-yl)imidazol-4-yl]methyl]-2-nitroimidazole
CID 90810883
4-amino-1-(1,3-benzodioxol-5-yl)piperidine-4-carbonitrile
CID 117013108
1-(1,3-benzodioxol-5-yl)piperidine
CID 15712176
1-(1,3-benzodioxol-5-yl)pyrazolo[5,4-b]pyridin-3-amine
CID 121004245
2-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]adamantan-2-amine
CID 45024514
[1-(1,3-benzodioxol-5-yl)-3,5-dimethylpyrazol-4-yl]methanol
CID 39349138
2-[2-(1,3-benzodioxol-5-yl)pyrazol-3-yl]pyridine
CID 141141769
1-(1,3-benzodioxol-5-yl)-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine
CID 64856269
1-(1,3-benzodioxol-5-yl)-2-methylsulfonylimidazole
CID 82133808
1-(1,3-benzodioxol-5-yl)-4,5,6,7-tetrahydroindazol-3-amine
CID 102942361

Frequently Asked Questions

What is the IUPAC name of 1-[1-(1,3-benzodioxol-5-yl)imidazol-4-yl]cyclopropan-1-amine?
The IUPAC name of 1-[1-(1,3-benzodioxol-5-yl)imidazol-4-yl]cyclopropan-1-amine (CID 130469853) is 1-[1-(1,3-benzodioxol-5-yl)imidazol-4-yl]cyclopropan-1-amine.
What is the SMILES notation for 1-[1-(1,3-benzodioxol-5-yl)imidazol-4-yl]cyclopropan-1-amine?
The canonical SMILES for 1-[1-(1,3-benzodioxol-5-yl)imidazol-4-yl]cyclopropan-1-amine is NC1(c2cn(-c3ccc4c(c3)OCO4)cn2)CC1.
What is the InChIKey of 1-[1-(1,3-benzodioxol-5-yl)imidazol-4-yl]cyclopropan-1-amine?
The InChIKey is DAEBVWOLJJQRTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O2/c14-13(3-4-13)12-6-16(7-15-12)9-1-2-10-11(5-9)18-8-17-10/h1-2,5-7H,3-4,8,14H2.
What are the key properties of 1-[1-(1,3-benzodioxol-5-yl)imidazol-4-yl]cyclopropan-1-amine?
1-[1-(1,3-benzodioxol-5-yl)imidazol-4-yl]cyclopropan-1-amine has a molecular weight of 243.27 g/mol, XLogP of 1.55, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1,3-benzodioxol-5-yl)imidazol-4-yl]cyclopropan-1-amine is sourced from PubChem (CID 130469853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).