N-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine chloride

C19H22BrClN5O2S- — CID 53351267

IUPACN-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine chloride
SMILESCOc1cc(CNCCSc2nnnn2C)cc(Br)c1OCc1ccccc1.[Cl-]
InChIInChI=1S/C19H22BrN5O2S.ClH/c1-25-19(22-23-24-25)28-9-8-21-12-15-10-16(20)18(17(11-15)26-2)27-13-14-6-4-3-5-7-14;/h3-7,10-11,21H,8-9,12-13H2,1-2H3;1H/p-1
InChIKeyVEVJBLINPZSENK-UHFFFAOYSA-M
MW499.84 g/mol
LogP0.45
Rot. Bonds10

About N-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine chloride

N-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine chloride (PubChem CID 53351267) has the molecular formula C19H22BrClN5O2S- and a molecular weight of 499.84 g/mol. Its IUPAC name is N-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine chloride.

Molecular Properties

Compound NameN-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine chloride
PubChem CID53351267
Molecular FormulaC19H22BrClN5O2S-
Molecular Weight499.84 g/mol
Exact Mass498.04
IUPAC NameN-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine chloride
SMILESCOc1cc(CNCCSc2nnnn2C)cc(Br)c1OCc1ccccc1.[Cl-]
InChIInChI=1S/C19H22BrN5O2S.ClH/c1-25-19(22-23-24-25)28-9-8-21-12-15-10-16(20)18(17(11-15)26-2)27-13-14-6-4-3-5-7-14;/h3-7,10-11,21H,8-9,12-13H2,1-2H3;1H/p-1
InChIKeyVEVJBLINPZSENK-UHFFFAOYSA-M
XLogP0.45
TPSA74.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.84
LogP ≤ 50.45
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-bromo-5-ethoxy-4-phenylmethoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride
CID 11948812
2-[2-bromo-6-methoxy-4-[[2-(1-methyltetrazol-5-yl)sulfanylethylamino]methyl]phenoxy]acetamide
CID 4718576
N-[(3-methoxy-2-phenylmethoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride
CID 17292632
N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine;hydrochloride
CID 17060139
N-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine
CID 4724727
N-[(3-bromo-4,5-diethoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride
CID 17285733
N-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine
CID 4718683
N-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]-1-methyltetrazol-5-amine
CID 4727564
N-[(3-bromo-5-methoxy-4-propoxyphenyl)methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine
CID 29227321
N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine
CID 17157921
N-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine
CID 4725169
N-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine
CID 3162051

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine chloride?
The IUPAC name of N-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine chloride (CID 53351267) is N-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine chloride.
What is the SMILES notation for N-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine chloride?
The canonical SMILES for N-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine chloride is COc1cc(CNCCSc2nnnn2C)cc(Br)c1OCc1ccccc1.[Cl-].
What is the InChIKey of N-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine chloride?
The InChIKey is VEVJBLINPZSENK-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H22BrN5O2S.ClH/c1-25-19(22-23-24-25)28-9-8-21-12-15-10-16(20)18(17(11-15)26-2)27-13-14-6-4-3-5-7-14;/h3-7,10-11,21H,8-9,12-13H2,1-2H3;1H/p-1.
What are the key properties of N-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine chloride?
N-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine chloride has a molecular weight of 499.84 g/mol, XLogP of 0.45, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine chloride is sourced from PubChem (CID 53351267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).