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

C13H12N2O2 — CID 1087209

IUPACN-(pyridin-4-ylmethyl)-1,3-benzodioxol-5-amine
SMILESc1cc(CNc2ccc3c(c2)OCO3)ccn1
InChIInChI=1S/C13H12N2O2/c1-2-12-13(17-9-16-12)7-11(1)15-8-10-3-5-14-6-4-10/h1-7,15H,8-9H2
InChIKeyDTUPPQJARLKFDB-UHFFFAOYSA-N
MW228.25 g/mol
LogP2.42
Rot. Bonds3

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

N-(pyridin-4-ylmethyl)-1,3-benzodioxol-5-amine (PubChem CID 1087209) has the molecular formula C13H12N2O2 and a molecular weight of 228.25 g/mol. Its IUPAC name is N-(pyridin-4-ylmethyl)-1,3-benzodioxol-5-amine.

Molecular Properties

Compound NameN-(pyridin-4-ylmethyl)-1,3-benzodioxol-5-amine
PubChem CID1087209
Molecular FormulaC13H12N2O2
Molecular Weight228.25 g/mol
Exact Mass228.09
IUPAC NameN-(pyridin-4-ylmethyl)-1,3-benzodioxol-5-amine
SMILESc1cc(CNc2ccc3c(c2)OCO3)ccn1
InChIInChI=1S/C13H12N2O2/c1-2-12-13(17-9-16-12)7-11(1)15-8-10-3-5-14-6-4-10/h1-7,15H,8-9H2
InChIKeyDTUPPQJARLKFDB-UHFFFAOYSA-N
XLogP2.42
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 52.42
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

6-Pyrrol-1-yl-1,3-benzodioxole-5-carbonitrile
CID 712991
N-(pyridin-4-ylmethyl)-2,3-dihydro-1,4-benzodioxin-6-amine
CID 961305
1-(1,3-Benzodioxol-5-yl)-3-(3-pyridinylmethyl)urea
CID 971608
1-(3,4-Dimethoxyphenyl)-3-(1-pyridin-4-ylethyl)thiourea
CID 2956389
N'-(1,3-benzodioxol-5-yl)-N-(pyridin-3-ylmethyl)oxamide
CID 3149536
N-(1,3-benzodioxol-5-yl)pyridine-4-carboxamide
CID 756817
N-1,3-benzodioxol-5-yl-N'-(2-pyridinylmethyl)urea
CID 971167
Benzo[1,3]dioxol-5-ylmethyl-pyridin-4-ylmethyl-amine
CID 738607
1-(1,3-Benzodioxol-5-yl)-3-pyridin-3-ylurea
CID 970916
N~2~-1,3-benzodioxol-5-yl-N~2~-(methylsulfonyl)-N~1~-3-pyridinylglycinamide
CID 2227030
N-(1,3-benzodioxol-5-yl)-1-oxidopyridin-1-ium-3-carboxamide
CID 2434567
N-(pyridin-3-ylmethyl)-1,3-benzodioxol-5-amine
CID 2543250

Frequently Asked Questions

What is the IUPAC name of N-(pyridin-4-ylmethyl)-1,3-benzodioxol-5-amine?
The IUPAC name of N-(pyridin-4-ylmethyl)-1,3-benzodioxol-5-amine (CID 1087209) is N-(pyridin-4-ylmethyl)-1,3-benzodioxol-5-amine.
What is the SMILES notation for N-(pyridin-4-ylmethyl)-1,3-benzodioxol-5-amine?
The canonical SMILES for N-(pyridin-4-ylmethyl)-1,3-benzodioxol-5-amine is c1cc(CNc2ccc3c(c2)OCO3)ccn1.
What is the InChIKey of N-(pyridin-4-ylmethyl)-1,3-benzodioxol-5-amine?
The InChIKey is DTUPPQJARLKFDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O2/c1-2-12-13(17-9-16-12)7-11(1)15-8-10-3-5-14-6-4-10/h1-7,15H,8-9H2.
What are the key properties of N-(pyridin-4-ylmethyl)-1,3-benzodioxol-5-amine?
N-(pyridin-4-ylmethyl)-1,3-benzodioxol-5-amine has a molecular weight of 228.25 g/mol, XLogP of 2.42, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(pyridin-4-ylmethyl)-1,3-benzodioxol-5-amine is sourced from PubChem (CID 1087209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).