3-butoxy-N-[(1-phenyltetrazol-5-yl)methyl]propan-1-amine

C15H23N5O — CID 115573451

IUPAC3-butoxy-N-[(1-phenyltetrazol-5-yl)methyl]propan-1-amine
SMILESCCCCOCCCNCc1nnnn1-c1ccccc1
InChIInChI=1S/C15H23N5O/c1-2-3-11-21-12-7-10-16-13-15-17-18-19-20(15)14-8-5-4-6-9-14/h4-6,8-9,16H,2-3,7,10-13H2,1H3
InChIKeyWPAXWABGHGKKJO-UHFFFAOYSA-N
MW289.38 g/mol
LogP1.96
Rot. Bonds10

About 3-butoxy-N-[(1-phenyltetrazol-5-yl)methyl]propan-1-amine

3-butoxy-N-[(1-phenyltetrazol-5-yl)methyl]propan-1-amine (PubChem CID 115573451) has the molecular formula C15H23N5O and a molecular weight of 289.38 g/mol. Its IUPAC name is 3-butoxy-N-[(1-phenyltetrazol-5-yl)methyl]propan-1-amine.

Molecular Properties

Compound Name3-butoxy-N-[(1-phenyltetrazol-5-yl)methyl]propan-1-amine
PubChem CID115573451
Molecular FormulaC15H23N5O
Molecular Weight289.38 g/mol
Exact Mass289.19
IUPAC Name3-butoxy-N-[(1-phenyltetrazol-5-yl)methyl]propan-1-amine
SMILESCCCCOCCCNCc1nnnn1-c1ccccc1
InChIInChI=1S/C15H23N5O/c1-2-3-11-21-12-7-10-16-13-15-17-18-19-20(15)14-8-5-4-6-9-14/h4-6,8-9,16H,2-3,7,10-13H2,1H3
InChIKeyWPAXWABGHGKKJO-UHFFFAOYSA-N
XLogP1.96
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 51.96
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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Frequently Asked Questions

What is the IUPAC name of 3-butoxy-N-[(1-phenyltetrazol-5-yl)methyl]propan-1-amine?
The IUPAC name of 3-butoxy-N-[(1-phenyltetrazol-5-yl)methyl]propan-1-amine (CID 115573451) is 3-butoxy-N-[(1-phenyltetrazol-5-yl)methyl]propan-1-amine.
What is the SMILES notation for 3-butoxy-N-[(1-phenyltetrazol-5-yl)methyl]propan-1-amine?
The canonical SMILES for 3-butoxy-N-[(1-phenyltetrazol-5-yl)methyl]propan-1-amine is CCCCOCCCNCc1nnnn1-c1ccccc1.
What is the InChIKey of 3-butoxy-N-[(1-phenyltetrazol-5-yl)methyl]propan-1-amine?
The InChIKey is WPAXWABGHGKKJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N5O/c1-2-3-11-21-12-7-10-16-13-15-17-18-19-20(15)14-8-5-4-6-9-14/h4-6,8-9,16H,2-3,7,10-13H2,1H3.
What are the key properties of 3-butoxy-N-[(1-phenyltetrazol-5-yl)methyl]propan-1-amine?
3-butoxy-N-[(1-phenyltetrazol-5-yl)methyl]propan-1-amine has a molecular weight of 289.38 g/mol, XLogP of 1.96, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butoxy-N-[(1-phenyltetrazol-5-yl)methyl]propan-1-amine is sourced from PubChem (CID 115573451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).