N-(1,3-benzodioxol-5-yl)-1-pyridin-2-ylethane-1,2-diamine

C14H15N3O2 — CID 82132325

IUPACN-(1,3-benzodioxol-5-yl)-1-pyridin-2-ylethane-1,2-diamine
SMILESNCC(Nc1ccc2c(c1)OCO2)c1ccccn1
InChIInChI=1S/C14H15N3O2/c15-8-12(11-3-1-2-6-16-11)17-10-4-5-13-14(7-10)19-9-18-13/h1-7,12,17H,8-9,15H2
InChIKeyVIRVFPRHVTZNCQ-UHFFFAOYSA-N
MW257.29 g/mol
LogP1.92
Rot. Bonds4

About N-(1,3-benzodioxol-5-yl)-1-pyridin-2-ylethane-1,2-diamine

N-(1,3-benzodioxol-5-yl)-1-pyridin-2-ylethane-1,2-diamine (PubChem CID 82132325) has the molecular formula C14H15N3O2 and a molecular weight of 257.29 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-1-pyridin-2-ylethane-1,2-diamine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-1-pyridin-2-ylethane-1,2-diamine
PubChem CID82132325
Molecular FormulaC14H15N3O2
Molecular Weight257.29 g/mol
Exact Mass257.12
IUPAC NameN-(1,3-benzodioxol-5-yl)-1-pyridin-2-ylethane-1,2-diamine
SMILESNCC(Nc1ccc2c(c1)OCO2)c1ccccn1
InChIInChI=1S/C14H15N3O2/c15-8-12(11-3-1-2-6-16-11)17-10-4-5-13-14(7-10)19-9-18-13/h1-7,12,17H,8-9,15H2
InChIKeyVIRVFPRHVTZNCQ-UHFFFAOYSA-N
XLogP1.92
TPSA69.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 51.92
H-Bond Donors ≤ 52
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-(1,3-benzodioxol-5-yl)-1-(furan-2-yl)ethane-1,2-diamine
CID 82130636
(1R)-N-(1,3-benzodioxol-5-ylmethyl)-1-pyridin-2-ylethanamine
CID 28649895
3-(1,3-benzodioxol-5-yl)-2-pyridin-2-ylpropanenitrile
CID 121107553
2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propane-1,2-diamine
CID 103387198
N-[1-(4-fluorophenyl)propyl]-1,3-benzodioxol-5-amine
CID 43196975
N-[1-(3-bromophenyl)propyl]-1,3-benzodioxol-5-amine
CID 43766247
N-[1-(2-ethoxyphenyl)ethyl]-1,3-benzodioxol-5-amine
CID 43196995
1-(1,3-benzodioxol-5-yl)-N-benzylethane-1,2-diamine
CID 65383583
N-(1,3-benzodioxol-5-yl)-2-phenyl-3-pyridin-2-ylpropanamide
CID 110426267
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-chlorophenyl)-2-pyridin-2-ylacetamide
CID 110373610
N-(1,3-benzodioxol-5-yl)-6-pyridin-2-ylpyridine-3-carboxamide
CID 110681883
2-(1,3-benzodioxol-5-ylamino)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 109004822

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-1-pyridin-2-ylethane-1,2-diamine?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-1-pyridin-2-ylethane-1,2-diamine (CID 82132325) is N-(1,3-benzodioxol-5-yl)-1-pyridin-2-ylethane-1,2-diamine.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-1-pyridin-2-ylethane-1,2-diamine?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-1-pyridin-2-ylethane-1,2-diamine is NCC(Nc1ccc2c(c1)OCO2)c1ccccn1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-1-pyridin-2-ylethane-1,2-diamine?
The InChIKey is VIRVFPRHVTZNCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O2/c15-8-12(11-3-1-2-6-16-11)17-10-4-5-13-14(7-10)19-9-18-13/h1-7,12,17H,8-9,15H2.
What are the key properties of N-(1,3-benzodioxol-5-yl)-1-pyridin-2-ylethane-1,2-diamine?
N-(1,3-benzodioxol-5-yl)-1-pyridin-2-ylethane-1,2-diamine has a molecular weight of 257.29 g/mol, XLogP of 1.92, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-1-pyridin-2-ylethane-1,2-diamine is sourced from PubChem (CID 82132325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).