N-[(2-tert-butyltetrazol-5-yl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-5-yl)methanamine;hydrochloride

C15H22ClN5O2 — CID 155821755

IUPACN-[(2-tert-butyltetrazol-5-yl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-5-yl)methanamine;hydrochloride
SMILESCC(C)(C)n1nnc(CNCc2cccc3c2OCCO3)n1.Cl
InChIInChI=1S/C15H21N5O2.ClH/c1-15(2,3)20-18-13(17-19-20)10-16-9-11-5-4-6-12-14(11)22-8-7-21-12;/h4-6,16H,7-10H2,1-3H3;1H
InChIKeyDOCPFUXGLBDBPO-UHFFFAOYSA-N
MW339.83 g/mol
LogP1.91
Rot. Bonds4

About N-[(2-tert-butyltetrazol-5-yl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-5-yl)methanamine;hydrochloride

N-[(2-tert-butyltetrazol-5-yl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-5-yl)methanamine;hydrochloride (PubChem CID 155821755) has the molecular formula C15H22ClN5O2 and a molecular weight of 339.83 g/mol. Its IUPAC name is N-[(2-tert-butyltetrazol-5-yl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-5-yl)methanamine;hydrochloride.

Molecular Properties

Compound NameN-[(2-tert-butyltetrazol-5-yl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-5-yl)methanamine;hydrochloride
PubChem CID155821755
Molecular FormulaC15H22ClN5O2
Molecular Weight339.83 g/mol
Exact Mass339.15
IUPAC NameN-[(2-tert-butyltetrazol-5-yl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-5-yl)methanamine;hydrochloride
SMILESCC(C)(C)n1nnc(CNCc2cccc3c2OCCO3)n1.Cl
InChIInChI=1S/C15H21N5O2.ClH/c1-15(2,3)20-18-13(17-19-20)10-16-9-11-5-4-6-12-14(11)22-8-7-21-12;/h4-6,16H,7-10H2,1-3H3;1H
InChIKeyDOCPFUXGLBDBPO-UHFFFAOYSA-N
XLogP1.91
TPSA74.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.83
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-(2,3-dihydro-1,4-benzodioxin-5-yl)-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]methanamine
CID 103884401
N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-2-methylpropan-1-amine
CID 43583302
2-[(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)methyl]-2-ethylbutan-1-ol
CID 103845516
N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-2-methyl-2-methylsulfonylpropan-1-amine
CID 79552048
1-(2,3-dihydro-1,4-benzodioxin-5-yl)-N-[(5-methylfuran-2-yl)methyl]methanamine
CID 62524869
N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-2-(1-methylpyrazol-3-yl)ethanamine
CID 104626830
4-[(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)methyl]phenol
CID 115603263
N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)pentan-1-amine
CID 43583339
N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-1-methylpyrazol-4-amine
CID 43583958
5-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)-4,4-dimethylpentan-2-ol
CID 111467932
1-cyclopropyl-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)methanamine
CID 43583314
1-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-N-[[2-[(dimethylamino)methyl]phenyl]methyl]methanamine
CID 47038217

Frequently Asked Questions

What is the IUPAC name of N-[(2-tert-butyltetrazol-5-yl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-5-yl)methanamine;hydrochloride?
The IUPAC name of N-[(2-tert-butyltetrazol-5-yl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-5-yl)methanamine;hydrochloride (CID 155821755) is N-[(2-tert-butyltetrazol-5-yl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-5-yl)methanamine;hydrochloride.
What is the SMILES notation for N-[(2-tert-butyltetrazol-5-yl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-5-yl)methanamine;hydrochloride?
The canonical SMILES for N-[(2-tert-butyltetrazol-5-yl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-5-yl)methanamine;hydrochloride is CC(C)(C)n1nnc(CNCc2cccc3c2OCCO3)n1.Cl.
What is the InChIKey of N-[(2-tert-butyltetrazol-5-yl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-5-yl)methanamine;hydrochloride?
The InChIKey is DOCPFUXGLBDBPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N5O2.ClH/c1-15(2,3)20-18-13(17-19-20)10-16-9-11-5-4-6-12-14(11)22-8-7-21-12;/h4-6,16H,7-10H2,1-3H3;1H.
What are the key properties of N-[(2-tert-butyltetrazol-5-yl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-5-yl)methanamine;hydrochloride?
N-[(2-tert-butyltetrazol-5-yl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-5-yl)methanamine;hydrochloride has a molecular weight of 339.83 g/mol, XLogP of 1.91, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-tert-butyltetrazol-5-yl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-5-yl)methanamine;hydrochloride is sourced from PubChem (CID 155821755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).