N-[[5-(4-bromo-3-methylphenyl)furan-2-yl]methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine;hydrochloride

C17H21BrClN5OS — CID 17056384

IUPACN-[[5-(4-bromo-3-methylphenyl)furan-2-yl]methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine;hydrochloride
SMILESCc1cc(-c2ccc(CNCCCSc3nnnn3C)o2)ccc1Br.Cl
InChIInChI=1S/C17H20BrN5OS.ClH/c1-12-10-13(4-6-15(12)18)16-7-5-14(24-16)11-19-8-3-9-25-17-20-21-22-23(17)2;/h4-7,10,19H,3,8-9,11H2,1-2H3;1H
InChIKeyJXOCIBKBMNWPSO-UHFFFAOYSA-N
MW458.81 g/mol
LogP4.23
Rot. Bonds8

About N-[[5-(4-bromo-3-methylphenyl)furan-2-yl]methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine;hydrochloride

N-[[5-(4-bromo-3-methylphenyl)furan-2-yl]methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine;hydrochloride (PubChem CID 17056384) has the molecular formula C17H21BrClN5OS and a molecular weight of 458.81 g/mol. Its IUPAC name is N-[[5-(4-bromo-3-methylphenyl)furan-2-yl]methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine;hydrochloride.

Molecular Properties

Compound NameN-[[5-(4-bromo-3-methylphenyl)furan-2-yl]methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine;hydrochloride
PubChem CID17056384
Molecular FormulaC17H21BrClN5OS
Molecular Weight458.81 g/mol
Exact Mass457.03
IUPAC NameN-[[5-(4-bromo-3-methylphenyl)furan-2-yl]methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine;hydrochloride
SMILESCc1cc(-c2ccc(CNCCCSc3nnnn3C)o2)ccc1Br.Cl
InChIInChI=1S/C17H20BrN5OS.ClH/c1-12-10-13(4-6-15(12)18)16-7-5-14(24-16)11-19-8-3-9-25-17-20-21-22-23(17)2;/h4-7,10,19H,3,8-9,11H2,1-2H3;1H
InChIKeyJXOCIBKBMNWPSO-UHFFFAOYSA-N
XLogP4.23
TPSA68.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.81
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[[5-(4-bromo-3-methylphenyl)furan-2-yl]methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine
CID 17056385
N-[[5-(4-bromo-3-methylphenyl)furan-2-yl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride
CID 17056325
N-[[5-(4-bromo-2-methylphenyl)furan-2-yl]methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine
CID 17056498
N-[[5-(4-bromophenyl)furan-2-yl]methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine
CID 17123316
N-[[5-(4-bromo-3-methylphenyl)furan-2-yl]methyl]-N',N'-dimethylpropane-1,3-diamine;dihydrochloride
CID 17056331
N-[[5-(4-bromo-3-methylphenyl)furan-2-yl]methyl]hexan-1-amine
CID 17056314
dimethyl 5-[5-[[2-(1-methyltetrazol-5-yl)sulfanylethylamino]methyl]furan-2-yl]benzene-1,3-dicarboxylate
CID 4724920
methyl 4-[5-[[3-(1-phenyltetrazol-5-yl)sulfanylpropylamino]methyl]furan-2-yl]benzoate;hydrochloride
CID 17333417
N-[(4-ethylphenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine;hydrochloride
CID 17060129
N-[(5-phenylfuran-2-yl)methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine;hydrochloride
CID 17060084
N-[[5-(4-bromo-3-methylphenyl)furan-2-yl]methyl]-2-methylpropan-1-amine
CID 17056318
N-[(3,4-dimethoxyphenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine;hydrochloride
CID 17060117

Frequently Asked Questions

What is the IUPAC name of N-[[5-(4-bromo-3-methylphenyl)furan-2-yl]methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine;hydrochloride?
The IUPAC name of N-[[5-(4-bromo-3-methylphenyl)furan-2-yl]methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine;hydrochloride (CID 17056384) is N-[[5-(4-bromo-3-methylphenyl)furan-2-yl]methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine;hydrochloride.
What is the SMILES notation for N-[[5-(4-bromo-3-methylphenyl)furan-2-yl]methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine;hydrochloride?
The canonical SMILES for N-[[5-(4-bromo-3-methylphenyl)furan-2-yl]methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine;hydrochloride is Cc1cc(-c2ccc(CNCCCSc3nnnn3C)o2)ccc1Br.Cl.
What is the InChIKey of N-[[5-(4-bromo-3-methylphenyl)furan-2-yl]methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine;hydrochloride?
The InChIKey is JXOCIBKBMNWPSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrN5OS.ClH/c1-12-10-13(4-6-15(12)18)16-7-5-14(24-16)11-19-8-3-9-25-17-20-21-22-23(17)2;/h4-7,10,19H,3,8-9,11H2,1-2H3;1H.
What are the key properties of N-[[5-(4-bromo-3-methylphenyl)furan-2-yl]methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine;hydrochloride?
N-[[5-(4-bromo-3-methylphenyl)furan-2-yl]methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine;hydrochloride has a molecular weight of 458.81 g/mol, XLogP of 4.23, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(4-bromo-3-methylphenyl)furan-2-yl]methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine;hydrochloride is sourced from PubChem (CID 17056384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).