N-[(2-methylthiolan-2-yl)methyl]-2-pyridin-3-ylethanamine

C13H20N2S — CID 80722313

IUPACN-[(2-methylthiolan-2-yl)methyl]-2-pyridin-3-ylethanamine
SMILESCC1(CNCCc2cccnc2)CCCS1
InChIInChI=1S/C13H20N2S/c1-13(6-3-9-16-13)11-15-8-5-12-4-2-7-14-10-12/h2,4,7,10,15H,3,5-6,8-9,11H2,1H3
InChIKeyUJYBYCNAKLPAGN-UHFFFAOYSA-N
MW236.38 g/mol
LogP2.50
Rot. Bonds5

About N-[(2-methylthiolan-2-yl)methyl]-2-pyridin-3-ylethanamine

N-[(2-methylthiolan-2-yl)methyl]-2-pyridin-3-ylethanamine (PubChem CID 80722313) has the molecular formula C13H20N2S and a molecular weight of 236.38 g/mol. Its IUPAC name is N-[(2-methylthiolan-2-yl)methyl]-2-pyridin-3-ylethanamine.

Molecular Properties

Compound NameN-[(2-methylthiolan-2-yl)methyl]-2-pyridin-3-ylethanamine
PubChem CID80722313
Molecular FormulaC13H20N2S
Molecular Weight236.38 g/mol
Exact Mass236.13
IUPAC NameN-[(2-methylthiolan-2-yl)methyl]-2-pyridin-3-ylethanamine
SMILESCC1(CNCCc2cccnc2)CCCS1
InChIInChI=1S/C13H20N2S/c1-13(6-3-9-16-13)11-15-8-5-12-4-2-7-14-10-12/h2,4,7,10,15H,3,5-6,8-9,11H2,1H3
InChIKeyUJYBYCNAKLPAGN-UHFFFAOYSA-N
XLogP2.50
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.38
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(1-methylcyclopentyl)methyl]-2-pyridin-3-ylethanamine
CID 63823125
N-[(2-methylthiolan-2-yl)methyl]-2-thiophen-2-ylethanamine
CID 80722611
N-[(2-methylthiolan-2-yl)methyl]-1-pyrazin-2-ylmethanamine
CID 80723291
2-(2-pyridin-3-ylethyl)thiolane-2-carboxylic acid
CID 83174393
4-ethyl-1-[(2-pyridin-3-ylethylamino)methyl]cyclohexan-1-ol
CID 65118345
1-(2-methylthiolan-2-yl)-2-pyridin-3-ylethanamine
CID 105179943
N-(cyclopentylmethyl)-2-pyridin-3-ylethanamine
CID 61344810
N-[(1-methylcyclopentyl)methyl]-1-pyridin-3-ylmethanamine
CID 63822892
N-benzyl-2-pyridin-3-ylethanamine
CID 60761296
N-[(2-methylphenyl)methyl]-2-pyridin-3-ylethanamine
CID 60761777
N-(2-pyridin-3-ylethyl)thian-3-amine
CID 62871449
N-[(2-methylcyclohexyl)methyl]-2-pyridin-3-ylethanamine
CID 63265124

Frequently Asked Questions

What is the IUPAC name of N-[(2-methylthiolan-2-yl)methyl]-2-pyridin-3-ylethanamine?
The IUPAC name of N-[(2-methylthiolan-2-yl)methyl]-2-pyridin-3-ylethanamine (CID 80722313) is N-[(2-methylthiolan-2-yl)methyl]-2-pyridin-3-ylethanamine.
What is the SMILES notation for N-[(2-methylthiolan-2-yl)methyl]-2-pyridin-3-ylethanamine?
The canonical SMILES for N-[(2-methylthiolan-2-yl)methyl]-2-pyridin-3-ylethanamine is CC1(CNCCc2cccnc2)CCCS1.
What is the InChIKey of N-[(2-methylthiolan-2-yl)methyl]-2-pyridin-3-ylethanamine?
The InChIKey is UJYBYCNAKLPAGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2S/c1-13(6-3-9-16-13)11-15-8-5-12-4-2-7-14-10-12/h2,4,7,10,15H,3,5-6,8-9,11H2,1H3.
What are the key properties of N-[(2-methylthiolan-2-yl)methyl]-2-pyridin-3-ylethanamine?
N-[(2-methylthiolan-2-yl)methyl]-2-pyridin-3-ylethanamine has a molecular weight of 236.38 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methylthiolan-2-yl)methyl]-2-pyridin-3-ylethanamine is sourced from PubChem (CID 80722313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).