4-[5-[(2,3-dimethylphenoxy)methyl]tetrazol-1-yl]butan-1-amine

C14H21N5O — CID 84759019

IUPAC4-[5-[(2,3-dimethylphenoxy)methyl]tetrazol-1-yl]butan-1-amine
SMILESCc1cccc(OCc2nnnn2CCCCN)c1C
InChIInChI=1S/C14H21N5O/c1-11-6-5-7-13(12(11)2)20-10-14-16-17-18-19(14)9-4-3-8-15/h5-7H,3-4,8-10,15H2,1-2H3
InChIKeyQWCKFYYAXAQMIQ-UHFFFAOYSA-N
MW275.36 g/mol
LogP1.61
Rot. Bonds7

About 4-[5-[(2,3-dimethylphenoxy)methyl]tetrazol-1-yl]butan-1-amine

4-[5-[(2,3-dimethylphenoxy)methyl]tetrazol-1-yl]butan-1-amine (PubChem CID 84759019) has the molecular formula C14H21N5O and a molecular weight of 275.36 g/mol. Its IUPAC name is 4-[5-[(2,3-dimethylphenoxy)methyl]tetrazol-1-yl]butan-1-amine.

Molecular Properties

Compound Name4-[5-[(2,3-dimethylphenoxy)methyl]tetrazol-1-yl]butan-1-amine
PubChem CID84759019
Molecular FormulaC14H21N5O
Molecular Weight275.36 g/mol
Exact Mass275.17
IUPAC Name4-[5-[(2,3-dimethylphenoxy)methyl]tetrazol-1-yl]butan-1-amine
SMILESCc1cccc(OCc2nnnn2CCCCN)c1C
InChIInChI=1S/C14H21N5O/c1-11-6-5-7-13(12(11)2)20-10-14-16-17-18-19(14)9-4-3-8-15/h5-7H,3-4,8-10,15H2,1-2H3
InChIKeyQWCKFYYAXAQMIQ-UHFFFAOYSA-N
XLogP1.61
TPSA78.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.36
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[5-[(2-methoxyphenyl)methyl]tetrazol-1-yl]butan-1-amine
CID 84758975
5-[(2,3-dimethylphenoxy)methyl]-1-pentyltriazole-4-carbonitrile
CID 82205776
5-[(2,3-dimethylphenoxy)methyl]-2-methyltetrazole
CID 107055284
3-[(2,3-dimethylphenoxy)methyl]-4-methyl-1H-1,2,4-triazole-5-thione
CID 1092713
2-[2-[(2,3-dimethylphenoxy)methyl]-5,6-dimethylbenzimidazol-1-yl]ethanamine
CID 82145306
1-butyl-5-[(2-methyl-5-propan-2-ylphenoxy)methyl]tetrazole
CID 55390454
2-[2-[(2,3-dimethylphenoxy)methyl]phenyl]ethanamine
CID 115464752
4-[5-[(2-chlorophenyl)methyl]tetrazol-1-yl]butan-1-amine
CID 114182253
(1-propyltetrazol-5-yl)methyl 2-(2,6-dimethylphenoxy)acetate
CID 55400541
3-[5-(2-fluoro-3-methylphenyl)tetrazol-1-yl]propan-1-amine
CID 107111665
3-[5-(2-ethoxyphenyl)tetrazol-1-yl]propan-1-amine
CID 115534182
1-[3-(2,3-dimethylphenoxy)propyl]benzotriazole
CID 2987716

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(2,3-dimethylphenoxy)methyl]tetrazol-1-yl]butan-1-amine?
The IUPAC name of 4-[5-[(2,3-dimethylphenoxy)methyl]tetrazol-1-yl]butan-1-amine (CID 84759019) is 4-[5-[(2,3-dimethylphenoxy)methyl]tetrazol-1-yl]butan-1-amine.
What is the SMILES notation for 4-[5-[(2,3-dimethylphenoxy)methyl]tetrazol-1-yl]butan-1-amine?
The canonical SMILES for 4-[5-[(2,3-dimethylphenoxy)methyl]tetrazol-1-yl]butan-1-amine is Cc1cccc(OCc2nnnn2CCCCN)c1C.
What is the InChIKey of 4-[5-[(2,3-dimethylphenoxy)methyl]tetrazol-1-yl]butan-1-amine?
The InChIKey is QWCKFYYAXAQMIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N5O/c1-11-6-5-7-13(12(11)2)20-10-14-16-17-18-19(14)9-4-3-8-15/h5-7H,3-4,8-10,15H2,1-2H3.
What are the key properties of 4-[5-[(2,3-dimethylphenoxy)methyl]tetrazol-1-yl]butan-1-amine?
4-[5-[(2,3-dimethylphenoxy)methyl]tetrazol-1-yl]butan-1-amine has a molecular weight of 275.36 g/mol, XLogP of 1.61, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(2,3-dimethylphenoxy)methyl]tetrazol-1-yl]butan-1-amine is sourced from PubChem (CID 84759019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).