N-[(3-bromo-4,5-diethoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride

C15H23BrClN5O2S — CID 17285733

IUPACN-[(3-bromo-4,5-diethoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride
SMILESCCOc1cc(CNCCSc2nnnn2C)cc(Br)c1OCC.Cl
InChIInChI=1S/C15H22BrN5O2S.ClH/c1-4-22-13-9-11(8-12(16)14(13)23-5-2)10-17-6-7-24-15-18-19-20-21(15)3;/h8-9,17H,4-7,10H2,1-3H3;1H
InChIKeyTVBDKGGERWSKEF-UHFFFAOYSA-N
MW452.81 g/mol
LogP3.07
Rot. Bonds10

About N-[(3-bromo-4,5-diethoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride

N-[(3-bromo-4,5-diethoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride (PubChem CID 17285733) has the molecular formula C15H23BrClN5O2S and a molecular weight of 452.81 g/mol. Its IUPAC name is N-[(3-bromo-4,5-diethoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride.

Molecular Properties

Compound NameN-[(3-bromo-4,5-diethoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride
PubChem CID17285733
Molecular FormulaC15H23BrClN5O2S
Molecular Weight452.81 g/mol
Exact Mass451.04
IUPAC NameN-[(3-bromo-4,5-diethoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride
SMILESCCOc1cc(CNCCSc2nnnn2C)cc(Br)c1OCC.Cl
InChIInChI=1S/C15H22BrN5O2S.ClH/c1-4-22-13-9-11(8-12(16)14(13)23-5-2)10-17-6-7-24-15-18-19-20-21(15)3;/h8-9,17H,4-7,10H2,1-3H3;1H
InChIKeyTVBDKGGERWSKEF-UHFFFAOYSA-N
XLogP3.07
TPSA74.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.81
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine
CID 17157921
N-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride
CID 11948812
N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine;hydrochloride
CID 17060139
N-[(3-chloro-4,5-diethoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine
CID 2997126
N-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine
CID 4725169
2-[2-bromo-6-methoxy-4-[[2-(1-methyltetrazol-5-yl)sulfanylethylamino]methyl]phenoxy]acetamide
CID 4718576
N-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine chloride
CID 53351267
N-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride
CID 17293007
N-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine
CID 4724727
2-[2-bromo-6-ethoxy-4-[[2-(1-phenyltetrazol-5-yl)sulfanylethylamino]methyl]phenoxy]acetamide;hydrochloride
CID 17333267
N-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride
CID 17054987
N-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine;hydrochloride
CID 17333263

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4,5-diethoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride?
The IUPAC name of N-[(3-bromo-4,5-diethoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride (CID 17285733) is N-[(3-bromo-4,5-diethoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride.
What is the SMILES notation for N-[(3-bromo-4,5-diethoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride?
The canonical SMILES for N-[(3-bromo-4,5-diethoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride is CCOc1cc(CNCCSc2nnnn2C)cc(Br)c1OCC.Cl.
What is the InChIKey of N-[(3-bromo-4,5-diethoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride?
The InChIKey is TVBDKGGERWSKEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrN5O2S.ClH/c1-4-22-13-9-11(8-12(16)14(13)23-5-2)10-17-6-7-24-15-18-19-20-21(15)3;/h8-9,17H,4-7,10H2,1-3H3;1H.
What are the key properties of N-[(3-bromo-4,5-diethoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride?
N-[(3-bromo-4,5-diethoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride has a molecular weight of 452.81 g/mol, XLogP of 3.07, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-4,5-diethoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride is sourced from PubChem (CID 17285733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).