N-[(6-methoxy-3-pyridinyl)methyl]-1-(thiolan-2-yl)methanamine

C12H18N2OS — CID 114936829

IUPACN-[(6-methoxy-3-pyridinyl)methyl]-1-(thiolan-2-yl)methanamine
SMILESCOc1ccc(CNCC2CCCS2)cn1
InChIInChI=1S/C12H18N2OS/c1-15-12-5-4-10(8-14-12)7-13-9-11-3-2-6-16-11/h4-5,8,11,13H,2-3,6-7,9H2,1H3
InChIKeyCLSHGXNCFYFJJE-UHFFFAOYSA-N
MW238.36 g/mol
LogP2.08
Rot. Bonds5

About N-[(6-methoxy-3-pyridinyl)methyl]-1-(thiolan-2-yl)methanamine

N-[(6-methoxy-3-pyridinyl)methyl]-1-(thiolan-2-yl)methanamine (PubChem CID 114936829) has the molecular formula C12H18N2OS and a molecular weight of 238.36 g/mol. Its IUPAC name is N-[(6-methoxy-3-pyridinyl)methyl]-1-(thiolan-2-yl)methanamine.

Molecular Properties

Compound NameN-[(6-methoxy-3-pyridinyl)methyl]-1-(thiolan-2-yl)methanamine
PubChem CID114936829
Molecular FormulaC12H18N2OS
Molecular Weight238.36 g/mol
Exact Mass238.11
IUPAC NameN-[(6-methoxy-3-pyridinyl)methyl]-1-(thiolan-2-yl)methanamine
SMILESCOc1ccc(CNCC2CCCS2)cn1
InChIInChI=1S/C12H18N2OS/c1-15-12-5-4-10(8-14-12)7-13-9-11-3-2-6-16-11/h4-5,8,11,13H,2-3,6-7,9H2,1H3
InChIKeyCLSHGXNCFYFJJE-UHFFFAOYSA-N
XLogP2.08
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.36
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(6-methoxy-3-pyridinyl)methyl]-1-(oxan-3-yl)methanamine
CID 55241639
N-[(4-ethoxyphenyl)methyl]-1-(thian-2-yl)methanamine
CID 80599864
N-[(4-methylphenyl)methyl]-1-(thian-2-yl)methanamine
CID 80600045
1-(2,3-dihydro-1-benzothiophen-3-yl)-N-[(6-methoxy-3-pyridinyl)methyl]methanamine
CID 79220937
1-[[(6-methoxy-3-pyridinyl)methylamino]methyl]cyclobutan-1-ol
CID 114936941
2-cyclopentyloxy-N-[(6-methoxy-3-pyridinyl)methyl]ethanamine
CID 114936757
1-(1,1-dioxothiolan-3-yl)-N-[(6-methoxy-3-pyridinyl)methyl]methanamine
CID 114936682
N-cyclopentyloxy-1-(6-methoxy-3-pyridinyl)methanamine
CID 114936879
4-methoxy-N-(thiolan-2-ylmethyl)pyrimidin-2-amine
CID 112698618
N-[(3,5-dibromo-4-methoxyphenyl)methyl]-1-(thian-2-yl)methanamine
CID 80600848
1-(1,4-dimethylpiperazin-2-yl)-N-[(6-methoxy-3-pyridinyl)methyl]methanamine
CID 114936760
N-[(5-chlorothiophen-2-yl)methyl]-1-(6-methoxy-3-pyridinyl)methanamine
CID 28712760

Frequently Asked Questions

What is the IUPAC name of N-[(6-methoxy-3-pyridinyl)methyl]-1-(thiolan-2-yl)methanamine?
The IUPAC name of N-[(6-methoxy-3-pyridinyl)methyl]-1-(thiolan-2-yl)methanamine (CID 114936829) is N-[(6-methoxy-3-pyridinyl)methyl]-1-(thiolan-2-yl)methanamine.
What is the SMILES notation for N-[(6-methoxy-3-pyridinyl)methyl]-1-(thiolan-2-yl)methanamine?
The canonical SMILES for N-[(6-methoxy-3-pyridinyl)methyl]-1-(thiolan-2-yl)methanamine is COc1ccc(CNCC2CCCS2)cn1.
What is the InChIKey of N-[(6-methoxy-3-pyridinyl)methyl]-1-(thiolan-2-yl)methanamine?
The InChIKey is CLSHGXNCFYFJJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2OS/c1-15-12-5-4-10(8-14-12)7-13-9-11-3-2-6-16-11/h4-5,8,11,13H,2-3,6-7,9H2,1H3.
What are the key properties of N-[(6-methoxy-3-pyridinyl)methyl]-1-(thiolan-2-yl)methanamine?
N-[(6-methoxy-3-pyridinyl)methyl]-1-(thiolan-2-yl)methanamine has a molecular weight of 238.36 g/mol, XLogP of 2.08, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-methoxy-3-pyridinyl)methyl]-1-(thiolan-2-yl)methanamine is sourced from PubChem (CID 114936829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).