6-chloro-N-(pyridin-4-ylmethyl)-1,3-benzodioxol-5-amine

C13H11ClN2O2 — CID 43685814

IUPAC6-chloro-N-(pyridin-4-ylmethyl)-1,3-benzodioxol-5-amine
SMILESClc1cc2c(cc1NCc1ccncc1)OCO2
InChIInChI=1S/C13H11ClN2O2/c14-10-5-12-13(18-8-17-12)6-11(10)16-7-9-1-3-15-4-2-9/h1-6,16H,7-8H2
InChIKeyJMRITDOKQVDKRV-UHFFFAOYSA-N
MW262.70 g/mol
LogP3.08
Rot. Bonds3

About 6-chloro-N-(pyridin-4-ylmethyl)-1,3-benzodioxol-5-amine

6-chloro-N-(pyridin-4-ylmethyl)-1,3-benzodioxol-5-amine (PubChem CID 43685814) has the molecular formula C13H11ClN2O2 and a molecular weight of 262.70 g/mol. Its IUPAC name is 6-chloro-N-(pyridin-4-ylmethyl)-1,3-benzodioxol-5-amine.

Molecular Properties

Compound Name6-chloro-N-(pyridin-4-ylmethyl)-1,3-benzodioxol-5-amine
PubChem CID43685814
Molecular FormulaC13H11ClN2O2
Molecular Weight262.70 g/mol
Exact Mass262.05
IUPAC Name6-chloro-N-(pyridin-4-ylmethyl)-1,3-benzodioxol-5-amine
SMILESClc1cc2c(cc1NCc1ccncc1)OCO2
InChIInChI=1S/C13H11ClN2O2/c14-10-5-12-13(18-8-17-12)6-11(10)16-7-9-1-3-15-4-2-9/h1-6,16H,7-8H2
InChIKeyJMRITDOKQVDKRV-UHFFFAOYSA-N
XLogP3.08
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.70
LogP ≤ 53.08
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

N-[(4-bromophenyl)methyl]-6-chloro-1,3-benzodioxol-5-amine
CID 43685775
6-chloro-N-[(4-cyclopropylphenyl)methyl]-1,3-benzodioxol-5-amine
CID 79969403
4-[[(6-chloro-1,3-benzodioxol-5-yl)amino]methyl]benzene-1,2-diol
CID 43685816
6-chloro-N-[(3-chloro-4-fluorophenyl)methyl]-1,3-benzodioxol-5-amine
CID 81144730
6-N-(pyridin-4-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6,7-diamine
CID 28904773
6-chloro-N-(1H-pyrazol-5-ylmethyl)-1,3-benzodioxol-5-amine
CID 43685924
2,5-dichloro-4-methyl-N-(pyridin-4-ylmethyl)aniline
CID 104726372
6-chloro-N-(pyrimidin-5-ylmethyl)-2,3-dihydro-1,4-benzodioxin-7-amine
CID 62759342
6-chloro-N-(1H-indol-6-ylmethyl)-1,3-benzodioxol-5-amine
CID 102909590
6-chloro-N-[(2,5-dimethylphenyl)methyl]-1,3-benzodioxol-5-amine
CID 63429722
6-chloro-N-(1H-pyrrol-2-ylmethyl)-1,3-benzodioxol-5-amine
CID 62329070
6-chloro-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-1,3-benzodioxol-5-amine
CID 66414845

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-(pyridin-4-ylmethyl)-1,3-benzodioxol-5-amine?
The IUPAC name of 6-chloro-N-(pyridin-4-ylmethyl)-1,3-benzodioxol-5-amine (CID 43685814) is 6-chloro-N-(pyridin-4-ylmethyl)-1,3-benzodioxol-5-amine.
What is the SMILES notation for 6-chloro-N-(pyridin-4-ylmethyl)-1,3-benzodioxol-5-amine?
The canonical SMILES for 6-chloro-N-(pyridin-4-ylmethyl)-1,3-benzodioxol-5-amine is Clc1cc2c(cc1NCc1ccncc1)OCO2.
What is the InChIKey of 6-chloro-N-(pyridin-4-ylmethyl)-1,3-benzodioxol-5-amine?
The InChIKey is JMRITDOKQVDKRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN2O2/c14-10-5-12-13(18-8-17-12)6-11(10)16-7-9-1-3-15-4-2-9/h1-6,16H,7-8H2.
What are the key properties of 6-chloro-N-(pyridin-4-ylmethyl)-1,3-benzodioxol-5-amine?
6-chloro-N-(pyridin-4-ylmethyl)-1,3-benzodioxol-5-amine has a molecular weight of 262.70 g/mol, XLogP of 3.08, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-(pyridin-4-ylmethyl)-1,3-benzodioxol-5-amine is sourced from PubChem (CID 43685814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).