N-(1,3-benzodioxol-5-ylmethyl)pyridin-1-ium-2-amine

C13H13N2O2+ — CID 4614540

IUPACN-(1,3-benzodioxol-5-ylmethyl)pyridin-1-ium-2-amine
SMILESc1ccc(NCc2ccc3c(c2)OCO3)[nH+]c1
InChIInChI=1S/C13H12N2O2/c1-2-6-14-13(3-1)15-8-10-4-5-11-12(7-10)17-9-16-11/h1-7H,8-9H2,(H,14,15)/p+1
InChIKeyHBFBNKLYQHZPNA-UHFFFAOYSA-O
MW229.26 g/mol
LogP1.84
Rot. Bonds3

About N-(1,3-benzodioxol-5-ylmethyl)pyridin-1-ium-2-amine

N-(1,3-benzodioxol-5-ylmethyl)pyridin-1-ium-2-amine (PubChem CID 4614540) has the molecular formula C13H13N2O2+ and a molecular weight of 229.26 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)pyridin-1-ium-2-amine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)pyridin-1-ium-2-amine
PubChem CID4614540
Molecular FormulaC13H13N2O2+
Molecular Weight229.26 g/mol
Exact Mass229.10
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)pyridin-1-ium-2-amine
SMILESc1ccc(NCc2ccc3c(c2)OCO3)[nH+]c1
InChIInChI=1S/C13H12N2O2/c1-2-6-14-13(3-1)15-8-10-4-5-11-12(7-10)17-9-16-11/h1-7H,8-9H2,(H,14,15)/p+1
InChIKeyHBFBNKLYQHZPNA-UHFFFAOYSA-O
XLogP1.84
TPSA44.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.26
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-3-nitropyridin-1-ium-2-amine
CID 9196194
1,2-bis(1,3-benzodioxol-5-ylmethyl)hydrazine;hydrochloride
CID 54605734
N-(1,3-benzodioxol-5-ylmethyl)-2,4,5-trifluoroaniline
CID 62814652
N-(1,3-benzodioxol-5-ylmethyl)-1,3-benzoxazol-2-amine
CID 33286552
N-(1,3-benzodioxol-5-ylmethyl)-2,3,4,5-tetrahydropyridin-6-amine
CID 79508059
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
4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-benzylpyrimidine-2,4-diamine
CID 112889574
(2R)-2-(1,3-benzodioxol-5-ylmethylamino)-2-phenylethanol
CID 107862523
4-N-(1,3-benzodioxol-5-ylmethyl)-6-N-benzyl-2-N,2-N-diethyl-1,3,5-triazine-2,4,6-triamine
CID 117089564
6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-[(3,4-dimethoxyphenyl)methyl]pyrimidine-4,6-diamine
CID 112860350
N-(1,3-benzodioxol-5-ylmethyl)-2-prop-2-enylsulfanylaniline
CID 60695610
N-(1,3-benzodioxol-5-ylmethyl)-6-ethylpyrimidin-4-amine
CID 55131031

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)pyridin-1-ium-2-amine?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)pyridin-1-ium-2-amine (CID 4614540) is N-(1,3-benzodioxol-5-ylmethyl)pyridin-1-ium-2-amine.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)pyridin-1-ium-2-amine?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)pyridin-1-ium-2-amine is c1ccc(NCc2ccc3c(c2)OCO3)[nH+]c1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)pyridin-1-ium-2-amine?
The InChIKey is HBFBNKLYQHZPNA-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H12N2O2/c1-2-6-14-13(3-1)15-8-10-4-5-11-12(7-10)17-9-16-11/h1-7H,8-9H2,(H,14,15)/p+1.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)pyridin-1-ium-2-amine?
N-(1,3-benzodioxol-5-ylmethyl)pyridin-1-ium-2-amine has a molecular weight of 229.26 g/mol, XLogP of 1.84, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)pyridin-1-ium-2-amine is sourced from PubChem (CID 4614540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).