N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-2-pyridin-2-ylethanamine

C16H18N2O3 — CID 115572033

IUPACN-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-2-pyridin-2-ylethanamine
SMILESCOc1cc(CNCCc2ccccn2)cc2c1OCO2
InChIInChI=1S/C16H18N2O3/c1-19-14-8-12(9-15-16(14)21-11-20-15)10-17-7-5-13-4-2-3-6-18-13/h2-4,6,8-9,17H,5,7,10-11H2,1H3
InChIKeyTZHLUSQOGMNJPS-UHFFFAOYSA-N
MW286.33 g/mol
LogP2.15
Rot. Bonds6

About N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-2-pyridin-2-ylethanamine

N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-2-pyridin-2-ylethanamine (PubChem CID 115572033) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-2-pyridin-2-ylethanamine.

Molecular Properties

Compound NameN-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-2-pyridin-2-ylethanamine
PubChem CID115572033
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC NameN-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-2-pyridin-2-ylethanamine
SMILESCOc1cc(CNCCc2ccccn2)cc2c1OCO2
InChIInChI=1S/C16H18N2O3/c1-19-14-8-12(9-15-16(14)21-11-20-15)10-17-7-5-13-4-2-3-6-18-13/h2-4,6,8-9,17H,5,7,10-11H2,1H3
InChIKeyTZHLUSQOGMNJPS-UHFFFAOYSA-N
XLogP2.15
TPSA52.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-2-(1,3-thiazol-4-yl)ethanamine
CID 115639078
N,N'-bis[(7-methoxy-1,3-benzodioxol-5-yl)methyl]propane-1,3-diamine
CID 134686709
N,N'-bis[(7-methoxy-1,3-benzodioxol-5-yl)methyl]heptane-1,7-diamine
CID 53484108
2-[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]ethanol
CID 115572492
5-[[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]methyl]-N,N-dimethylpyridin-2-amine;hydrochloride
CID 56808745
N',N'-diethyl-N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]ethane-1,2-diamine
CID 115574436
4-methoxy-N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]butan-1-amine
CID 115608350
N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3-pyrazol-1-ylpropan-1-amine
CID 115592070
N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-5-methylhexan-1-amine
CID 115644476
N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-2,2-dimethylpropan-1-amine
CID 115592517
N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]prop-2-en-1-amine
CID 115572023
N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine
CID 115581098

Frequently Asked Questions

What is the IUPAC name of N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-2-pyridin-2-ylethanamine?
The IUPAC name of N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-2-pyridin-2-ylethanamine (CID 115572033) is N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-2-pyridin-2-ylethanamine.
What is the SMILES notation for N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-2-pyridin-2-ylethanamine?
The canonical SMILES for N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-2-pyridin-2-ylethanamine is COc1cc(CNCCc2ccccn2)cc2c1OCO2.
What is the InChIKey of N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-2-pyridin-2-ylethanamine?
The InChIKey is TZHLUSQOGMNJPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3/c1-19-14-8-12(9-15-16(14)21-11-20-15)10-17-7-5-13-4-2-3-6-18-13/h2-4,6,8-9,17H,5,7,10-11H2,1H3.
What are the key properties of N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-2-pyridin-2-ylethanamine?
N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-2-pyridin-2-ylethanamine has a molecular weight of 286.33 g/mol, XLogP of 2.15, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-2-pyridin-2-ylethanamine is sourced from PubChem (CID 115572033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).