N-[(3,4-dimethoxy-2-pyridinyl)methyl]-2-phenylsulfanylethanamine

C16H20N2O2S — CID 103172287

IUPACN-[(3,4-dimethoxy-2-pyridinyl)methyl]-2-phenylsulfanylethanamine
SMILESCOc1ccnc(CNCCSc2ccccc2)c1OC
InChIInChI=1S/C16H20N2O2S/c1-19-15-8-9-18-14(16(15)20-2)12-17-10-11-21-13-6-4-3-5-7-13/h3-9,17H,10-12H2,1-2H3
InChIKeyGEPAJIHJQSHKBJ-UHFFFAOYSA-N
MW304.42 g/mol
LogP2.98
Rot. Bonds8

About N-[(3,4-dimethoxy-2-pyridinyl)methyl]-2-phenylsulfanylethanamine

N-[(3,4-dimethoxy-2-pyridinyl)methyl]-2-phenylsulfanylethanamine (PubChem CID 103172287) has the molecular formula C16H20N2O2S and a molecular weight of 304.42 g/mol. Its IUPAC name is N-[(3,4-dimethoxy-2-pyridinyl)methyl]-2-phenylsulfanylethanamine.

Molecular Properties

Compound NameN-[(3,4-dimethoxy-2-pyridinyl)methyl]-2-phenylsulfanylethanamine
PubChem CID103172287
Molecular FormulaC16H20N2O2S
Molecular Weight304.42 g/mol
Exact Mass304.12
IUPAC NameN-[(3,4-dimethoxy-2-pyridinyl)methyl]-2-phenylsulfanylethanamine
SMILESCOc1ccnc(CNCCSc2ccccc2)c1OC
InChIInChI=1S/C16H20N2O2S/c1-19-15-8-9-18-14(16(15)20-2)12-17-10-11-21-13-6-4-3-5-7-13/h3-9,17H,10-12H2,1-2H3
InChIKeyGEPAJIHJQSHKBJ-UHFFFAOYSA-N
XLogP2.98
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.42
LogP ≤ 52.98
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-[(3,4-dimethoxy-2-pyridinyl)methyl]aniline
CID 103172115
3-[(3,4-dimethoxy-2-pyridinyl)methylamino]propan-1-ol
CID 103172250
N'-[(4-methoxy-3-phenylmethoxy-2-pyridinyl)methyl]-N-[2-[(4-methoxy-3-phenylmethoxy-2-pyridinyl)methylamino]ethyl]ethane-1,2-diamine
CID 67814371
N-[(3,4-dimethoxy-2-pyridinyl)methyl]-2-methylprop-2-en-1-amine
CID 103172790
N-[(3,4-dimethoxy-2-pyridinyl)methyl]-4-(2-methoxyethoxy)butan-1-amine
CID 103172731
1-(2-bromophenyl)-N-[(3,4-dimethoxy-2-pyridinyl)methyl]methanamine
CID 103172321
1-(3,4-dimethoxy-2-pyridinyl)-N-methoxymethanamine
CID 103172527
N-[(3,4-dimethoxyphenyl)methyl]-2-phenylsulfanylethanamine
CID 15326859
N-[(3,4-dimethoxy-2-pyridinyl)methyl]-2-(4-fluorophenyl)ethanamine
CID 103172132
4-[(3,4-dimethoxy-2-pyridinyl)methylamino]butanamide
CID 103172274
N-[(3,4-dimethoxy-2-pyridinyl)methyl]-N'-methyl-N'-propan-2-ylpropane-1,3-diamine
CID 106045547
2-phenylsulfanyl-N-(pyrimidin-2-ylmethyl)ethanamine
CID 62698407

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethoxy-2-pyridinyl)methyl]-2-phenylsulfanylethanamine?
The IUPAC name of N-[(3,4-dimethoxy-2-pyridinyl)methyl]-2-phenylsulfanylethanamine (CID 103172287) is N-[(3,4-dimethoxy-2-pyridinyl)methyl]-2-phenylsulfanylethanamine.
What is the SMILES notation for N-[(3,4-dimethoxy-2-pyridinyl)methyl]-2-phenylsulfanylethanamine?
The canonical SMILES for N-[(3,4-dimethoxy-2-pyridinyl)methyl]-2-phenylsulfanylethanamine is COc1ccnc(CNCCSc2ccccc2)c1OC.
What is the InChIKey of N-[(3,4-dimethoxy-2-pyridinyl)methyl]-2-phenylsulfanylethanamine?
The InChIKey is GEPAJIHJQSHKBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2S/c1-19-15-8-9-18-14(16(15)20-2)12-17-10-11-21-13-6-4-3-5-7-13/h3-9,17H,10-12H2,1-2H3.
What are the key properties of N-[(3,4-dimethoxy-2-pyridinyl)methyl]-2-phenylsulfanylethanamine?
N-[(3,4-dimethoxy-2-pyridinyl)methyl]-2-phenylsulfanylethanamine has a molecular weight of 304.42 g/mol, XLogP of 2.98, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethoxy-2-pyridinyl)methyl]-2-phenylsulfanylethanamine is sourced from PubChem (CID 103172287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).