N'-[4-(tetrazol-2-yl)phenyl]pentane-1,5-diamine

C12H18N6 — CID 59549676

IUPACN'-[4-(tetrazol-2-yl)phenyl]pentane-1,5-diamine
SMILESNCCCCCNc1ccc(-n2ncnn2)cc1
InChIInChI=1S/C12H18N6/c13-8-2-1-3-9-14-11-4-6-12(7-5-11)18-16-10-15-17-18/h4-7,10,14H,1-3,8-9,13H2
InChIKeyBOQAPYTUYAYTQU-UHFFFAOYSA-N
MW246.32 g/mol
LogP1.20
Rot. Bonds7

About N'-[4-(tetrazol-2-yl)phenyl]pentane-1,5-diamine

N'-[4-(tetrazol-2-yl)phenyl]pentane-1,5-diamine (PubChem CID 59549676) has the molecular formula C12H18N6 and a molecular weight of 246.32 g/mol. Its IUPAC name is N'-[4-(tetrazol-2-yl)phenyl]pentane-1,5-diamine.

Molecular Properties

Compound NameN'-[4-(tetrazol-2-yl)phenyl]pentane-1,5-diamine
PubChem CID59549676
Molecular FormulaC12H18N6
Molecular Weight246.32 g/mol
Exact Mass246.16
IUPAC NameN'-[4-(tetrazol-2-yl)phenyl]pentane-1,5-diamine
SMILESNCCCCCNc1ccc(-n2ncnn2)cc1
InChIInChI=1S/C12H18N6/c13-8-2-1-3-9-14-11-4-6-12(7-5-11)18-16-10-15-17-18/h4-7,10,14H,1-3,8-9,13H2
InChIKeyBOQAPYTUYAYTQU-UHFFFAOYSA-N
XLogP1.20
TPSA81.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.32
LogP ≤ 51.20
H-Bond Donors ≤ 52
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 N'-[4-(tetrazol-2-yl)phenyl]pentane-1,5-diamine?
The IUPAC name of N'-[4-(tetrazol-2-yl)phenyl]pentane-1,5-diamine (CID 59549676) is N'-[4-(tetrazol-2-yl)phenyl]pentane-1,5-diamine.
What is the SMILES notation for N'-[4-(tetrazol-2-yl)phenyl]pentane-1,5-diamine?
The canonical SMILES for N'-[4-(tetrazol-2-yl)phenyl]pentane-1,5-diamine is NCCCCCNc1ccc(-n2ncnn2)cc1.
What is the InChIKey of N'-[4-(tetrazol-2-yl)phenyl]pentane-1,5-diamine?
The InChIKey is BOQAPYTUYAYTQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N6/c13-8-2-1-3-9-14-11-4-6-12(7-5-11)18-16-10-15-17-18/h4-7,10,14H,1-3,8-9,13H2.
What are the key properties of N'-[4-(tetrazol-2-yl)phenyl]pentane-1,5-diamine?
N'-[4-(tetrazol-2-yl)phenyl]pentane-1,5-diamine has a molecular weight of 246.32 g/mol, XLogP of 1.20, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-(tetrazol-2-yl)phenyl]pentane-1,5-diamine is sourced from PubChem (CID 59549676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).