N-[(3,4-dimethoxy-2-pyridinyl)methyl]-3-(triazol-1-yl)propan-1-amine

C13H19N5O2 — CID 103172723

IUPACN-[(3,4-dimethoxy-2-pyridinyl)methyl]-3-(triazol-1-yl)propan-1-amine
SMILESCOc1ccnc(CNCCCn2ccnn2)c1OC
InChIInChI=1S/C13H19N5O2/c1-19-12-4-6-15-11(13(12)20-2)10-14-5-3-8-18-9-7-16-17-18/h4,6-7,9,14H,3,5,8,10H2,1-2H3
InChIKeyIOFRALZEWABVJJ-UHFFFAOYSA-N
MW277.33 g/mol
LogP0.87
Rot. Bonds8

About N-[(3,4-dimethoxy-2-pyridinyl)methyl]-3-(triazol-1-yl)propan-1-amine

N-[(3,4-dimethoxy-2-pyridinyl)methyl]-3-(triazol-1-yl)propan-1-amine (PubChem CID 103172723) has the molecular formula C13H19N5O2 and a molecular weight of 277.33 g/mol. Its IUPAC name is N-[(3,4-dimethoxy-2-pyridinyl)methyl]-3-(triazol-1-yl)propan-1-amine.

Molecular Properties

Compound NameN-[(3,4-dimethoxy-2-pyridinyl)methyl]-3-(triazol-1-yl)propan-1-amine
PubChem CID103172723
Molecular FormulaC13H19N5O2
Molecular Weight277.33 g/mol
Exact Mass277.15
IUPAC NameN-[(3,4-dimethoxy-2-pyridinyl)methyl]-3-(triazol-1-yl)propan-1-amine
SMILESCOc1ccnc(CNCCCn2ccnn2)c1OC
InChIInChI=1S/C13H19N5O2/c1-19-12-4-6-15-11(13(12)20-2)10-14-5-3-8-18-9-7-16-17-18/h4,6-7,9,14H,3,5,8,10H2,1-2H3
InChIKeyIOFRALZEWABVJJ-UHFFFAOYSA-N
XLogP0.87
TPSA74.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.33
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[(3,4-dimethoxy-2-pyridinyl)methylamino]propan-1-ol
CID 103172250
N-[(3,4-dimethoxy-2-pyridinyl)methyl]-N'-methyl-N'-propan-2-ylpropane-1,3-diamine
CID 106045547
4-[(3,4-dimethoxy-2-pyridinyl)methylamino]butanamide
CID 103172274
N-[(3,4-dimethoxy-2-pyridinyl)methyl]-4-(2-methoxyethoxy)butan-1-amine
CID 103172731
1-(3,4-dimethoxy-2-pyridinyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]methanamine
CID 103172419
1-(3,4-dimethoxy-2-pyridinyl)-N-methoxymethanamine
CID 103172527
N-[(3,4-dimethoxy-2-pyridinyl)methyl]-2-(4-fluorophenyl)ethanamine
CID 103172132
N-[(3,4-dimethoxy-2-pyridinyl)methyl]-2-methylprop-2-en-1-amine
CID 103172790
N-[(3,4-dimethoxy-2-pyridinyl)methyl]-1-(furan-3-yl)methanamine
CID 103172772
N-[(3,4-dimethoxy-2-pyridinyl)methyl]-2-phenylsulfanylethanamine
CID 103172287
N-[(3,4-dimethoxy-2-pyridinyl)methyl]-1-(4-methylphenyl)methanamine
CID 103172192
N-[[1-[(3,4-dimethoxy-2-pyridinyl)methyl]imidazol-2-yl]methyl]propan-1-amine
CID 103173671

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethoxy-2-pyridinyl)methyl]-3-(triazol-1-yl)propan-1-amine?
The IUPAC name of N-[(3,4-dimethoxy-2-pyridinyl)methyl]-3-(triazol-1-yl)propan-1-amine (CID 103172723) is N-[(3,4-dimethoxy-2-pyridinyl)methyl]-3-(triazol-1-yl)propan-1-amine.
What is the SMILES notation for N-[(3,4-dimethoxy-2-pyridinyl)methyl]-3-(triazol-1-yl)propan-1-amine?
The canonical SMILES for N-[(3,4-dimethoxy-2-pyridinyl)methyl]-3-(triazol-1-yl)propan-1-amine is COc1ccnc(CNCCCn2ccnn2)c1OC.
What is the InChIKey of N-[(3,4-dimethoxy-2-pyridinyl)methyl]-3-(triazol-1-yl)propan-1-amine?
The InChIKey is IOFRALZEWABVJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5O2/c1-19-12-4-6-15-11(13(12)20-2)10-14-5-3-8-18-9-7-16-17-18/h4,6-7,9,14H,3,5,8,10H2,1-2H3.
What are the key properties of N-[(3,4-dimethoxy-2-pyridinyl)methyl]-3-(triazol-1-yl)propan-1-amine?
N-[(3,4-dimethoxy-2-pyridinyl)methyl]-3-(triazol-1-yl)propan-1-amine has a molecular weight of 277.33 g/mol, XLogP of 0.87, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethoxy-2-pyridinyl)methyl]-3-(triazol-1-yl)propan-1-amine is sourced from PubChem (CID 103172723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).