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

C13H19N5O2 — CID 84759011

IUPAC4-[5-(3,5-dimethoxyphenyl)tetrazol-1-yl]butan-1-amine
SMILESCOc1cc(OC)cc(-c2nnnn2CCCCN)c1
InChIInChI=1S/C13H19N5O2/c1-19-11-7-10(8-12(9-11)20-2)13-15-16-17-18(13)6-4-3-5-14/h7-9H,3-6,14H2,1-2H3
InChIKeyDJIDHDMPJLYQJR-UHFFFAOYSA-N
MW277.33 g/mol
LogP1.10
Rot. Bonds7

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

4-[5-(3,5-dimethoxyphenyl)tetrazol-1-yl]butan-1-amine (PubChem CID 84759011) has the molecular formula C13H19N5O2 and a molecular weight of 277.33 g/mol. Its IUPAC name is 4-[5-(3,5-dimethoxyphenyl)tetrazol-1-yl]butan-1-amine.

Molecular Properties

Compound Name4-[5-(3,5-dimethoxyphenyl)tetrazol-1-yl]butan-1-amine
PubChem CID84759011
Molecular FormulaC13H19N5O2
Molecular Weight277.33 g/mol
Exact Mass277.15
IUPAC Name4-[5-(3,5-dimethoxyphenyl)tetrazol-1-yl]butan-1-amine
SMILESCOc1cc(OC)cc(-c2nnnn2CCCCN)c1
InChIInChI=1S/C13H19N5O2/c1-19-11-7-10(8-12(9-11)20-2)13-15-16-17-18(13)6-4-3-5-14/h7-9H,3-6,14H2,1-2H3
InChIKeyDJIDHDMPJLYQJR-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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Related Compounds

4-[5-(3,4-dimethoxyphenyl)tetrazol-1-yl]butan-1-amine
CID 84758956
3-(1-butyltetrazol-5-yl)-5-methoxyaniline
CID 81091803
4-(5-pyridin-4-yltetrazol-1-yl)butan-1-amine
CID 84758971
2-[5-(3,4,5-trimethoxyphenyl)tetrazol-1-yl]ethanamine
CID 83558388
3-[5-(4-methylphenyl)tetrazol-1-yl]propan-1-amine
CID 61375593
3-[1-(2-cyclopropylethyl)tetrazol-5-yl]-5-methoxyaniline
CID 81091898
4-[5-(3-chlorophenyl)tetrazol-1-yl]butan-1-amine
CID 114182232
4-[5-(4-ethylsulfanylphenyl)tetrazol-1-yl]butan-1-amine
CID 106387360
3-[5-(4-tert-butylphenyl)tetrazol-1-yl]propan-1-amine
CID 84758929
4-[5-(4-methyl-2-pyridinyl)tetrazol-1-yl]butan-1-amine
CID 114182237
4-[5-(1-methylpyrazol-3-yl)tetrazol-1-yl]butan-1-amine
CID 106387289
3-[5-(4-ethylphenyl)tetrazol-1-yl]propan-1-amine
CID 61374258

Frequently Asked Questions

What is the IUPAC name of 4-[5-(3,5-dimethoxyphenyl)tetrazol-1-yl]butan-1-amine?
The IUPAC name of 4-[5-(3,5-dimethoxyphenyl)tetrazol-1-yl]butan-1-amine (CID 84759011) is 4-[5-(3,5-dimethoxyphenyl)tetrazol-1-yl]butan-1-amine.
What is the SMILES notation for 4-[5-(3,5-dimethoxyphenyl)tetrazol-1-yl]butan-1-amine?
The canonical SMILES for 4-[5-(3,5-dimethoxyphenyl)tetrazol-1-yl]butan-1-amine is COc1cc(OC)cc(-c2nnnn2CCCCN)c1.
What is the InChIKey of 4-[5-(3,5-dimethoxyphenyl)tetrazol-1-yl]butan-1-amine?
The InChIKey is DJIDHDMPJLYQJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5O2/c1-19-11-7-10(8-12(9-11)20-2)13-15-16-17-18(13)6-4-3-5-14/h7-9H,3-6,14H2,1-2H3.
What are the key properties of 4-[5-(3,5-dimethoxyphenyl)tetrazol-1-yl]butan-1-amine?
4-[5-(3,5-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-(3,5-dimethoxyphenyl)tetrazol-1-yl]butan-1-amine is sourced from PubChem (CID 84759011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).