(3S)-1-(1,3-benzodioxol-5-yl)piperidin-3-amine

C12H16N2O2 — CID 82038534

IUPAC(3S)-1-(1,3-benzodioxol-5-yl)piperidin-3-amine
SMILESN[C@H]1CCCN(c2ccc3c(c2)OCO3)C1
InChIInChI=1S/C12H16N2O2/c13-9-2-1-5-14(7-9)10-3-4-11-12(6-10)16-8-15-11/h3-4,6,9H,1-2,5,7-8,13H2/t9-/m0/s1
InChIKeyILNUSTALTMQZCN-VIFPVBQESA-N
MW220.27 g/mol
LogP1.34
Rot. Bonds1

About (3S)-1-(1,3-benzodioxol-5-yl)piperidin-3-amine

(3S)-1-(1,3-benzodioxol-5-yl)piperidin-3-amine (PubChem CID 82038534) has the molecular formula C12H16N2O2 and a molecular weight of 220.27 g/mol. Its IUPAC name is (3S)-1-(1,3-benzodioxol-5-yl)piperidin-3-amine.

Molecular Properties

Compound Name(3S)-1-(1,3-benzodioxol-5-yl)piperidin-3-amine
PubChem CID82038534
Molecular FormulaC12H16N2O2
Molecular Weight220.27 g/mol
Exact Mass220.12
IUPAC Name(3S)-1-(1,3-benzodioxol-5-yl)piperidin-3-amine
SMILESN[C@H]1CCCN(c2ccc3c(c2)OCO3)C1
InChIInChI=1S/C12H16N2O2/c13-9-2-1-5-14(7-9)10-3-4-11-12(6-10)16-8-15-11/h3-4,6,9H,1-2,5,7-8,13H2/t9-/m0/s1
InChIKeyILNUSTALTMQZCN-VIFPVBQESA-N
XLogP1.34
TPSA47.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(1,3-benzodioxol-5-yl)piperidin-3-ol
CID 117012804
1-(1,3-benzodioxol-5-yl)piperidine-3-carboxylic acid
CID 82537821
1-(1,3-benzodioxol-5-yl)piperidine
CID 15712176
1-[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-3-yl]piperidin-3-amine
CID 56771507
1-(1,3-benzodioxol-5-yl)-N-benzylpiperidin-3-amine
CID 83993803
1-(3,4-dichlorophenyl)piperidin-3-amine
CID 62537230
(3S)-1-(3,4-dichlorophenyl)piperidin-3-amine
CID 82038542
1-(1,3-benzodioxol-5-yl)-3-methylpiperazine
CID 64924040
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 79922701
1-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidine-3-carboxamide
CID 117008299
1-(1,3-benzodioxol-5-yl)-3-ethyl-1,4-diazepane
CID 64945495
2-amino-3-[1-(1,3-benzodioxol-5-yl)pyrrolidin-3-yl]propanoic acid
CID 83981792

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(1,3-benzodioxol-5-yl)piperidin-3-amine?
The IUPAC name of (3S)-1-(1,3-benzodioxol-5-yl)piperidin-3-amine (CID 82038534) is (3S)-1-(1,3-benzodioxol-5-yl)piperidin-3-amine.
What is the SMILES notation for (3S)-1-(1,3-benzodioxol-5-yl)piperidin-3-amine?
The canonical SMILES for (3S)-1-(1,3-benzodioxol-5-yl)piperidin-3-amine is N[C@H]1CCCN(c2ccc3c(c2)OCO3)C1.
What is the InChIKey of (3S)-1-(1,3-benzodioxol-5-yl)piperidin-3-amine?
The InChIKey is ILNUSTALTMQZCN-VIFPVBQESA-N. The full InChI is InChI=1S/C12H16N2O2/c13-9-2-1-5-14(7-9)10-3-4-11-12(6-10)16-8-15-11/h3-4,6,9H,1-2,5,7-8,13H2/t9-/m0/s1.
What are the key properties of (3S)-1-(1,3-benzodioxol-5-yl)piperidin-3-amine?
(3S)-1-(1,3-benzodioxol-5-yl)piperidin-3-amine has a molecular weight of 220.27 g/mol, XLogP of 1.34, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(1,3-benzodioxol-5-yl)piperidin-3-amine is sourced from PubChem (CID 82038534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).