4-[5-(3,4-dimethoxyphenyl)tetrazol-1-yl]butan-1-amine

C13H19N5O2 — CID 84758956

IUPAC4-[5-(3,4-dimethoxyphenyl)tetrazol-1-yl]butan-1-amine
SMILESCOc1ccc(-c2nnnn2CCCCN)cc1OC
InChIInChI=1S/C13H19N5O2/c1-19-11-6-5-10(9-12(11)20-2)13-15-16-17-18(13)8-4-3-7-14/h5-6,9H,3-4,7-8,14H2,1-2H3
InChIKeyQGRLYUWMZBWIFR-UHFFFAOYSA-N
MW277.33 g/mol
LogP1.10
Rot. Bonds7

About 4-[5-(3,4-dimethoxyphenyl)tetrazol-1-yl]butan-1-amine

4-[5-(3,4-dimethoxyphenyl)tetrazol-1-yl]butan-1-amine (PubChem CID 84758956) has the molecular formula C13H19N5O2 and a molecular weight of 277.33 g/mol. Its IUPAC name is 4-[5-(3,4-dimethoxyphenyl)tetrazol-1-yl]butan-1-amine.

Molecular Properties

Compound Name4-[5-(3,4-dimethoxyphenyl)tetrazol-1-yl]butan-1-amine
PubChem CID84758956
Molecular FormulaC13H19N5O2
Molecular Weight277.33 g/mol
Exact Mass277.15
IUPAC Name4-[5-(3,4-dimethoxyphenyl)tetrazol-1-yl]butan-1-amine
SMILESCOc1ccc(-c2nnnn2CCCCN)cc1OC
InChIInChI=1S/C13H19N5O2/c1-19-11-6-5-10(9-12(11)20-2)13-15-16-17-18(13)8-4-3-7-14/h5-6,9H,3-4,7-8,14H2,1-2H3
InChIKeyQGRLYUWMZBWIFR-UHFFFAOYSA-N
XLogP1.10
TPSA88.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.33
LogP ≤ 51.10
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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Frequently Asked Questions

What is the IUPAC name of 4-[5-(3,4-dimethoxyphenyl)tetrazol-1-yl]butan-1-amine?
The IUPAC name of 4-[5-(3,4-dimethoxyphenyl)tetrazol-1-yl]butan-1-amine (CID 84758956) is 4-[5-(3,4-dimethoxyphenyl)tetrazol-1-yl]butan-1-amine.
What is the SMILES notation for 4-[5-(3,4-dimethoxyphenyl)tetrazol-1-yl]butan-1-amine?
The canonical SMILES for 4-[5-(3,4-dimethoxyphenyl)tetrazol-1-yl]butan-1-amine is COc1ccc(-c2nnnn2CCCCN)cc1OC.
What is the InChIKey of 4-[5-(3,4-dimethoxyphenyl)tetrazol-1-yl]butan-1-amine?
The InChIKey is QGRLYUWMZBWIFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5O2/c1-19-11-6-5-10(9-12(11)20-2)13-15-16-17-18(13)8-4-3-7-14/h5-6,9H,3-4,7-8,14H2,1-2H3.
What are the key properties of 4-[5-(3,4-dimethoxyphenyl)tetrazol-1-yl]butan-1-amine?
4-[5-(3,4-dimethoxyphenyl)tetrazol-1-yl]butan-1-amine has a molecular weight of 277.33 g/mol, XLogP of 1.10, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3,4-dimethoxyphenyl)tetrazol-1-yl]butan-1-amine is sourced from PubChem (CID 84758956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).