N-(1,3-benzodioxol-5-ylmethyl)-3,5,6-trichloropyridin-2-amine

C13H9Cl3N2O2 — CID 102751013

IUPACN-(1,3-benzodioxol-5-ylmethyl)-3,5,6-trichloropyridin-2-amine
SMILESClc1cc(Cl)c(NCc2ccc3c(c2)OCO3)nc1Cl
InChIInChI=1S/C13H9Cl3N2O2/c14-8-4-9(15)13(18-12(8)16)17-5-7-1-2-10-11(3-7)20-6-19-10/h1-4H,5-6H2,(H,17,18)
InChIKeyRIBQMJXETFVLJT-UHFFFAOYSA-N
MW331.59 g/mol
LogP4.38
Rot. Bonds3

About N-(1,3-benzodioxol-5-ylmethyl)-3,5,6-trichloropyridin-2-amine

N-(1,3-benzodioxol-5-ylmethyl)-3,5,6-trichloropyridin-2-amine (PubChem CID 102751013) has the molecular formula C13H9Cl3N2O2 and a molecular weight of 331.59 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-3,5,6-trichloropyridin-2-amine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-3,5,6-trichloropyridin-2-amine
PubChem CID102751013
Molecular FormulaC13H9Cl3N2O2
Molecular Weight331.59 g/mol
Exact Mass329.97
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-3,5,6-trichloropyridin-2-amine
SMILESClc1cc(Cl)c(NCc2ccc3c(c2)OCO3)nc1Cl
InChIInChI=1S/C13H9Cl3N2O2/c14-8-4-9(15)13(18-12(8)16)17-5-7-1-2-10-11(3-7)20-6-19-10/h1-4H,5-6H2,(H,17,18)
InChIKeyRIBQMJXETFVLJT-UHFFFAOYSA-N
XLogP4.38
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.59
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

3,5,6-trichloro-N-[(3-chloro-4-fluorophenyl)methyl]pyridin-2-amine
CID 102750986
N-(1,3-benzodioxol-5-ylmethyl)-4-chloro-7-methylphthalazin-1-amine
CID 20646869
1-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4-dichlorophenyl)methyl]thiourea
CID 3851472
4-N-(1,3-benzodioxol-5-ylmethyl)-6-N,2,5-trimethylpyrimidine-4,6-diamine
CID 80806415
6-N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-N,4-N-bis(1,3-benzodioxol-5-ylmethyl)-1,3,5-triazine-2,4,6-triamine
CID 177395032
N-(1,3-benzodioxol-5-ylmethyl)-4-chlorothieno[2,3-d]pyrimidin-2-amine
CID 95506943
4-N-(1,3-benzodioxol-5-ylmethyl)-6-chloro-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine
CID 62905602
N-(1,3-benzodioxol-5-ylmethyl)-4-chloro-6-ethylpyrimidin-2-amine
CID 82460984
N-(1,3-benzodioxol-5-ylmethyl)-[1,3]dioxolo[4,5-g]quinazolin-8-amine
CID 10448853
[6-(1,3-benzodioxol-5-ylmethoxy)-3,5-dichloro-2-pyridinyl]hydrazine
CID 102762731
4-N-(1,3-benzodioxol-5-ylmethyl)-5-bromopyrimidine-2,4-diamine
CID 80824506
1,2-bis(1,3-benzodioxol-5-ylmethyl)hydrazine;hydrochloride
CID 54605734

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3,5,6-trichloropyridin-2-amine?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3,5,6-trichloropyridin-2-amine (CID 102751013) is N-(1,3-benzodioxol-5-ylmethyl)-3,5,6-trichloropyridin-2-amine.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-3,5,6-trichloropyridin-2-amine?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-3,5,6-trichloropyridin-2-amine is Clc1cc(Cl)c(NCc2ccc3c(c2)OCO3)nc1Cl.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-3,5,6-trichloropyridin-2-amine?
The InChIKey is RIBQMJXETFVLJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Cl3N2O2/c14-8-4-9(15)13(18-12(8)16)17-5-7-1-2-10-11(3-7)20-6-19-10/h1-4H,5-6H2,(H,17,18).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-3,5,6-trichloropyridin-2-amine?
N-(1,3-benzodioxol-5-ylmethyl)-3,5,6-trichloropyridin-2-amine has a molecular weight of 331.59 g/mol, XLogP of 4.38, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-3,5,6-trichloropyridin-2-amine is sourced from PubChem (CID 102751013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).