N-[(2-methoxy-4-pyridinyl)methyl]-3-methylsulfonylpropan-1-amine

C11H18N2O3S — CID 63191308

IUPACN-[(2-methoxy-4-pyridinyl)methyl]-3-methylsulfonylpropan-1-amine
SMILESCOc1cc(CNCCCS(C)(=O)=O)ccn1
InChIInChI=1S/C11H18N2O3S/c1-16-11-8-10(4-6-13-11)9-12-5-3-7-17(2,14)15/h4,6,8,12H,3,5,7,9H2,1-2H3
InChIKeyXRSZIEMBCZCBNL-UHFFFAOYSA-N
MW258.34 g/mol
LogP0.61
Rot. Bonds7

About N-[(2-methoxy-4-pyridinyl)methyl]-3-methylsulfonylpropan-1-amine

N-[(2-methoxy-4-pyridinyl)methyl]-3-methylsulfonylpropan-1-amine (PubChem CID 63191308) has the molecular formula C11H18N2O3S and a molecular weight of 258.34 g/mol. Its IUPAC name is N-[(2-methoxy-4-pyridinyl)methyl]-3-methylsulfonylpropan-1-amine.

Molecular Properties

Compound NameN-[(2-methoxy-4-pyridinyl)methyl]-3-methylsulfonylpropan-1-amine
PubChem CID63191308
Molecular FormulaC11H18N2O3S
Molecular Weight258.34 g/mol
Exact Mass258.10
IUPAC NameN-[(2-methoxy-4-pyridinyl)methyl]-3-methylsulfonylpropan-1-amine
SMILESCOc1cc(CNCCCS(C)(=O)=O)ccn1
InChIInChI=1S/C11H18N2O3S/c1-16-11-8-10(4-6-13-11)9-12-5-3-7-17(2,14)15/h4,6,8,12H,3,5,7,9H2,1-2H3
InChIKeyXRSZIEMBCZCBNL-UHFFFAOYSA-N
XLogP0.61
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.34
LogP ≤ 50.61
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-[(6-methoxy-3-pyridinyl)methyl]-3-methylsulfonylpropan-1-amine
CID 63191309
N-[(2-methoxy-4-pyridinyl)methyl]-3-pyrrolidin-1-ylpropan-1-amine
CID 55140934
2-(4-methoxyphenyl)-N-[(2-methoxy-4-pyridinyl)methyl]ethanamine
CID 65445404
4-[(2-methoxy-4-pyridinyl)methylamino]-2-methylbutan-2-ol
CID 79355566
3-[(2-methoxy-4-pyridinyl)methylamino]-N,N-dimethylpropanamide
CID 62989370
ethyl 3-[(2-methoxy-4-pyridinyl)methylamino]propanoate
CID 62990254
1-(2-methoxy-4-pyridinyl)-N-methylmethanamine;hydrochloride
CID 154963549
2-[[(2-methoxy-4-pyridinyl)methylamino]methyl]thiophen-3-amine
CID 66385805
2-amino-N-[(2-methoxy-4-pyridinyl)methyl]pyridine-4-sulfonamide
CID 62991116
N-[(3-ethoxyphenyl)methyl]-3-methylsulfonylpropan-1-amine
CID 54905042
5-bromo-N-[(2-methoxy-4-pyridinyl)methyl]-2-methylbenzenesulfonamide
CID 36582613
N-[(3,4-difluorophenyl)methyl]-3-methylsulfonylpropan-1-amine
CID 54906046

Frequently Asked Questions

What is the IUPAC name of N-[(2-methoxy-4-pyridinyl)methyl]-3-methylsulfonylpropan-1-amine?
The IUPAC name of N-[(2-methoxy-4-pyridinyl)methyl]-3-methylsulfonylpropan-1-amine (CID 63191308) is N-[(2-methoxy-4-pyridinyl)methyl]-3-methylsulfonylpropan-1-amine.
What is the SMILES notation for N-[(2-methoxy-4-pyridinyl)methyl]-3-methylsulfonylpropan-1-amine?
The canonical SMILES for N-[(2-methoxy-4-pyridinyl)methyl]-3-methylsulfonylpropan-1-amine is COc1cc(CNCCCS(C)(=O)=O)ccn1.
What is the InChIKey of N-[(2-methoxy-4-pyridinyl)methyl]-3-methylsulfonylpropan-1-amine?
The InChIKey is XRSZIEMBCZCBNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O3S/c1-16-11-8-10(4-6-13-11)9-12-5-3-7-17(2,14)15/h4,6,8,12H,3,5,7,9H2,1-2H3.
What are the key properties of N-[(2-methoxy-4-pyridinyl)methyl]-3-methylsulfonylpropan-1-amine?
N-[(2-methoxy-4-pyridinyl)methyl]-3-methylsulfonylpropan-1-amine has a molecular weight of 258.34 g/mol, XLogP of 0.61, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methoxy-4-pyridinyl)methyl]-3-methylsulfonylpropan-1-amine is sourced from PubChem (CID 63191308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).