1-(7-chloro-1,3-benzodioxol-5-yl)-N-[(3-ethyl-2-pyridinyl)methyl]methanamine

C16H17ClN2O2 — CID 82731707

IUPAC1-(7-chloro-1,3-benzodioxol-5-yl)-N-[(3-ethyl-2-pyridinyl)methyl]methanamine
SMILESCCc1cccnc1CNCc1cc(Cl)c2c(c1)OCO2
InChIInChI=1S/C16H17ClN2O2/c1-2-12-4-3-5-19-14(12)9-18-8-11-6-13(17)16-15(7-11)20-10-21-16/h3-7,18H,2,8-10H2,1H3
InChIKeyWRFLUUQXJMMXGO-UHFFFAOYSA-N
MW304.78 g/mol
LogP3.32
Rot. Bonds5

About 1-(7-chloro-1,3-benzodioxol-5-yl)-N-[(3-ethyl-2-pyridinyl)methyl]methanamine

1-(7-chloro-1,3-benzodioxol-5-yl)-N-[(3-ethyl-2-pyridinyl)methyl]methanamine (PubChem CID 82731707) has the molecular formula C16H17ClN2O2 and a molecular weight of 304.78 g/mol. Its IUPAC name is 1-(7-chloro-1,3-benzodioxol-5-yl)-N-[(3-ethyl-2-pyridinyl)methyl]methanamine.

Molecular Properties

Compound Name1-(7-chloro-1,3-benzodioxol-5-yl)-N-[(3-ethyl-2-pyridinyl)methyl]methanamine
PubChem CID82731707
Molecular FormulaC16H17ClN2O2
Molecular Weight304.78 g/mol
Exact Mass304.10
IUPAC Name1-(7-chloro-1,3-benzodioxol-5-yl)-N-[(3-ethyl-2-pyridinyl)methyl]methanamine
SMILESCCc1cccnc1CNCc1cc(Cl)c2c(c1)OCO2
InChIInChI=1S/C16H17ClN2O2/c1-2-12-4-3-5-19-14(12)9-18-8-11-6-13(17)16-15(7-11)20-10-21-16/h3-7,18H,2,8-10H2,1H3
InChIKeyWRFLUUQXJMMXGO-UHFFFAOYSA-N
XLogP3.32
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.78
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(7-chloro-1,3-benzodioxol-5-yl)-N-[(3-ethyl-2-pyridinyl)methyl]methanamine?
The IUPAC name of 1-(7-chloro-1,3-benzodioxol-5-yl)-N-[(3-ethyl-2-pyridinyl)methyl]methanamine (CID 82731707) is 1-(7-chloro-1,3-benzodioxol-5-yl)-N-[(3-ethyl-2-pyridinyl)methyl]methanamine.
What is the SMILES notation for 1-(7-chloro-1,3-benzodioxol-5-yl)-N-[(3-ethyl-2-pyridinyl)methyl]methanamine?
The canonical SMILES for 1-(7-chloro-1,3-benzodioxol-5-yl)-N-[(3-ethyl-2-pyridinyl)methyl]methanamine is CCc1cccnc1CNCc1cc(Cl)c2c(c1)OCO2.
What is the InChIKey of 1-(7-chloro-1,3-benzodioxol-5-yl)-N-[(3-ethyl-2-pyridinyl)methyl]methanamine?
The InChIKey is WRFLUUQXJMMXGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2O2/c1-2-12-4-3-5-19-14(12)9-18-8-11-6-13(17)16-15(7-11)20-10-21-16/h3-7,18H,2,8-10H2,1H3.
What are the key properties of 1-(7-chloro-1,3-benzodioxol-5-yl)-N-[(3-ethyl-2-pyridinyl)methyl]methanamine?
1-(7-chloro-1,3-benzodioxol-5-yl)-N-[(3-ethyl-2-pyridinyl)methyl]methanamine has a molecular weight of 304.78 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-chloro-1,3-benzodioxol-5-yl)-N-[(3-ethyl-2-pyridinyl)methyl]methanamine is sourced from PubChem (CID 82731707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).