4-amino-1-(1,3-benzodioxol-5-yl)piperidine-4-carbonitrile

C13H15N3O2 — CID 117013108

IUPAC4-amino-1-(1,3-benzodioxol-5-yl)piperidine-4-carbonitrile
SMILESN#CC1(N)CCN(c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C13H15N3O2/c14-8-13(15)3-5-16(6-4-13)10-1-2-11-12(7-10)18-9-17-11/h1-2,7H,3-6,9,15H2
InChIKeyLBZYWWPSSYADTR-UHFFFAOYSA-N
MW245.28 g/mol
LogP1.24
Rot. Bonds1

About 4-amino-1-(1,3-benzodioxol-5-yl)piperidine-4-carbonitrile

4-amino-1-(1,3-benzodioxol-5-yl)piperidine-4-carbonitrile (PubChem CID 117013108) has the molecular formula C13H15N3O2 and a molecular weight of 245.28 g/mol. Its IUPAC name is 4-amino-1-(1,3-benzodioxol-5-yl)piperidine-4-carbonitrile.

Molecular Properties

Compound Name4-amino-1-(1,3-benzodioxol-5-yl)piperidine-4-carbonitrile
PubChem CID117013108
Molecular FormulaC13H15N3O2
Molecular Weight245.28 g/mol
Exact Mass245.12
IUPAC Name4-amino-1-(1,3-benzodioxol-5-yl)piperidine-4-carbonitrile
SMILESN#CC1(N)CCN(c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C13H15N3O2/c14-8-13(15)3-5-16(6-4-13)10-1-2-11-12(7-10)18-9-17-11/h1-2,7H,3-6,9,15H2
InChIKeyLBZYWWPSSYADTR-UHFFFAOYSA-N
XLogP1.24
TPSA71.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 51.24
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

[4-amino-1-(1,3-benzodioxol-5-yl)piperidin-4-yl]methanol
CID 117012141
4-amino-1-(3,4-dimethylphenyl)piperidine-4-carbonitrile
CID 117013054
1-(1,3-benzodioxol-5-yl)piperidine
CID 15712176
4-amino-1-(3-bromo-4-methylphenyl)piperidine-4-carbonitrile
CID 117013082
4-amino-1-(3-cyanophenyl)piperidine-4-carbonitrile
CID 117013111
1-(1,3-benzodioxol-5-yl)piperidin-4-one
CID 2728521
2-(1,3-benzodioxol-5-yl)-2,7-diazaspiro[4.4]nonane
CID 82537950
1-(1,3-benzodioxol-5-yl)piperidine-4-carboxylic acid
CID 59023367
(3S)-1-(1,3-benzodioxol-5-yl)piperidin-3-amine
CID 82038534
4-amino-5-[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]-1-[(2S)-butan-2-yl]pyrrole-2-carbonitrile
CID 100771845
4-(1,3-benzodioxol-5-yl)morpholine-2,6-dione
CID 55237902
1-(1,3-benzodioxol-5-yl)-4-(2-isocyanoethyl)piperazine
CID 3530598

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-(1,3-benzodioxol-5-yl)piperidine-4-carbonitrile?
The IUPAC name of 4-amino-1-(1,3-benzodioxol-5-yl)piperidine-4-carbonitrile (CID 117013108) is 4-amino-1-(1,3-benzodioxol-5-yl)piperidine-4-carbonitrile.
What is the SMILES notation for 4-amino-1-(1,3-benzodioxol-5-yl)piperidine-4-carbonitrile?
The canonical SMILES for 4-amino-1-(1,3-benzodioxol-5-yl)piperidine-4-carbonitrile is N#CC1(N)CCN(c2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 4-amino-1-(1,3-benzodioxol-5-yl)piperidine-4-carbonitrile?
The InChIKey is LBZYWWPSSYADTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2/c14-8-13(15)3-5-16(6-4-13)10-1-2-11-12(7-10)18-9-17-11/h1-2,7H,3-6,9,15H2.
What are the key properties of 4-amino-1-(1,3-benzodioxol-5-yl)piperidine-4-carbonitrile?
4-amino-1-(1,3-benzodioxol-5-yl)piperidine-4-carbonitrile has a molecular weight of 245.28 g/mol, XLogP of 1.24, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-(1,3-benzodioxol-5-yl)piperidine-4-carbonitrile is sourced from PubChem (CID 117013108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).