N-(2H-tetrazol-5-ylmethyl)butan-1-amine;hydrochloride

C6H14ClN5 — CID 57399853

IUPACN-(2H-tetrazol-5-ylmethyl)butan-1-amine;hydrochloride
SMILESCCCCNCc1nn[nH]n1.Cl
InChIInChI=1S/C6H13N5.ClH/c1-2-3-4-7-5-6-8-10-11-9-6;/h7H,2-5H2,1H3,(H,8,9,10,11);1H
InChIKeyVSAKQSKHDZLBIB-UHFFFAOYSA-N
MW191.67 g/mol
LogP0.51
Rot. Bonds5

About N-(2H-tetrazol-5-ylmethyl)butan-1-amine;hydrochloride

N-(2H-tetrazol-5-ylmethyl)butan-1-amine;hydrochloride (PubChem CID 57399853) has the molecular formula C6H14ClN5 and a molecular weight of 191.67 g/mol. Its IUPAC name is N-(2H-tetrazol-5-ylmethyl)butan-1-amine;hydrochloride.

Molecular Properties

Compound NameN-(2H-tetrazol-5-ylmethyl)butan-1-amine;hydrochloride
PubChem CID57399853
Molecular FormulaC6H14ClN5
Molecular Weight191.67 g/mol
Exact Mass191.09
IUPAC NameN-(2H-tetrazol-5-ylmethyl)butan-1-amine;hydrochloride
SMILESCCCCNCc1nn[nH]n1.Cl
InChIInChI=1S/C6H13N5.ClH/c1-2-3-4-7-5-6-8-10-11-9-6;/h7H,2-5H2,1H3,(H,8,9,10,11);1H
InChIKeyVSAKQSKHDZLBIB-UHFFFAOYSA-N
XLogP0.51
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.67
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(2H-tetrazol-5-ylmethyl)butan-1-amine;hydrochloride?
The IUPAC name of N-(2H-tetrazol-5-ylmethyl)butan-1-amine;hydrochloride (CID 57399853) is N-(2H-tetrazol-5-ylmethyl)butan-1-amine;hydrochloride.
What is the SMILES notation for N-(2H-tetrazol-5-ylmethyl)butan-1-amine;hydrochloride?
The canonical SMILES for N-(2H-tetrazol-5-ylmethyl)butan-1-amine;hydrochloride is CCCCNCc1nn[nH]n1.Cl.
What is the InChIKey of N-(2H-tetrazol-5-ylmethyl)butan-1-amine;hydrochloride?
The InChIKey is VSAKQSKHDZLBIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13N5.ClH/c1-2-3-4-7-5-6-8-10-11-9-6;/h7H,2-5H2,1H3,(H,8,9,10,11);1H.
What are the key properties of N-(2H-tetrazol-5-ylmethyl)butan-1-amine;hydrochloride?
N-(2H-tetrazol-5-ylmethyl)butan-1-amine;hydrochloride has a molecular weight of 191.67 g/mol, XLogP of 0.51, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2H-tetrazol-5-ylmethyl)butan-1-amine;hydrochloride is sourced from PubChem (CID 57399853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).