N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(6-methyl-3-pyridinyl)methanamine

C16H17ClN2O2 — CID 56813357

IUPACN-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(6-methyl-3-pyridinyl)methanamine
SMILESCc1ccc(CNCc2cc(Cl)c3c(c2)OCCO3)cn1
InChIInChI=1S/C16H17ClN2O2/c1-11-2-3-12(10-19-11)8-18-9-13-6-14(17)16-15(7-13)20-4-5-21-16/h2-3,6-7,10,18H,4-5,8-9H2,1H3
InChIKeySJQHHXCYGNIOMJ-UHFFFAOYSA-N
MW304.78 g/mol
LogP3.10
Rot. Bonds4

About N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(6-methyl-3-pyridinyl)methanamine

N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(6-methyl-3-pyridinyl)methanamine (PubChem CID 56813357) has the molecular formula C16H17ClN2O2 and a molecular weight of 304.78 g/mol. Its IUPAC name is N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(6-methyl-3-pyridinyl)methanamine.

Molecular Properties

Compound NameN-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(6-methyl-3-pyridinyl)methanamine
PubChem CID56813357
Molecular FormulaC16H17ClN2O2
Molecular Weight304.78 g/mol
Exact Mass304.10
IUPAC NameN-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(6-methyl-3-pyridinyl)methanamine
SMILESCc1ccc(CNCc2cc(Cl)c3c(c2)OCCO3)cn1
InChIInChI=1S/C16H17ClN2O2/c1-11-2-3-12(10-19-11)8-18-9-13-6-14(17)16-15(7-13)20-4-5-21-16/h2-3,6-7,10,18H,4-5,8-9H2,1H3
InChIKeySJQHHXCYGNIOMJ-UHFFFAOYSA-N
XLogP3.10
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.78
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(3-methyl-2-pyridinyl)methyl]methanamine
CID 63306088
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(6-methyl-3-pyridinyl)methyl]ethanamine
CID 104747301
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-methylpropan-1-amine
CID 43087517
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-thiophen-2-ylmethanamine
CID 43217065
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-(2-methylphenoxy)ethanamine
CID 112844479
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-methylsulfanylethanamine
CID 60658302
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(2-fluorophenyl)methanamine
CID 43217071
1-(5-bromothiophen-2-yl)-N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]methanamine
CID 60744423
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(2-methoxyphenyl)methanamine
CID 78802193
1-N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-N,2-N-dimethylpropane-1,2-diamine
CID 54913380
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-methoxypropan-1-amine
CID 43087482
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N'-pyrimidin-2-ylethane-1,2-diamine
CID 47632511

Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(6-methyl-3-pyridinyl)methanamine?
The IUPAC name of N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(6-methyl-3-pyridinyl)methanamine (CID 56813357) is N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(6-methyl-3-pyridinyl)methanamine.
What is the SMILES notation for N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(6-methyl-3-pyridinyl)methanamine?
The canonical SMILES for N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(6-methyl-3-pyridinyl)methanamine is Cc1ccc(CNCc2cc(Cl)c3c(c2)OCCO3)cn1.
What is the InChIKey of N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(6-methyl-3-pyridinyl)methanamine?
The InChIKey is SJQHHXCYGNIOMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2O2/c1-11-2-3-12(10-19-11)8-18-9-13-6-14(17)16-15(7-13)20-4-5-21-16/h2-3,6-7,10,18H,4-5,8-9H2,1H3.
What are the key properties of N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(6-methyl-3-pyridinyl)methanamine?
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(6-methyl-3-pyridinyl)methanamine has a molecular weight of 304.78 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(6-methyl-3-pyridinyl)methanamine is sourced from PubChem (CID 56813357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).