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

C20H25BrClN5O2S — CID 11948812

IUPACN-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride
SMILESCCOc1cc(CNCCSc2nnnn2C)cc(Br)c1OCc1ccccc1.Cl
InChIInChI=1S/C20H24BrN5O2S.ClH/c1-3-27-18-12-16(13-22-9-10-29-20-23-24-25-26(20)2)11-17(21)19(18)28-14-15-7-5-4-6-8-15;/h4-8,11-12,22H,3,9-10,13-14H2,1-2H3;1H
InChIKeyBRPDNRLAVLSBMZ-UHFFFAOYSA-N
MW514.88 g/mol
LogP4.25
Rot. Bonds11

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

N-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride (PubChem CID 11948812) has the molecular formula C20H25BrClN5O2S and a molecular weight of 514.88 g/mol. Its IUPAC name is N-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride.

Molecular Properties

Compound NameN-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride
PubChem CID11948812
Molecular FormulaC20H25BrClN5O2S
Molecular Weight514.88 g/mol
Exact Mass513.06
IUPAC NameN-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride
SMILESCCOc1cc(CNCCSc2nnnn2C)cc(Br)c1OCc1ccccc1.Cl
InChIInChI=1S/C20H24BrN5O2S.ClH/c1-3-27-18-12-16(13-22-9-10-29-20-23-24-25-26(20)2)11-17(21)19(18)28-14-15-7-5-4-6-8-15;/h4-8,11-12,22H,3,9-10,13-14H2,1-2H3;1H
InChIKeyBRPDNRLAVLSBMZ-UHFFFAOYSA-N
XLogP4.25
TPSA74.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.88
LogP ≤ 54.25
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-4,5-diethoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride
CID 17285733
N-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine chloride
CID 53351267
N-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine
CID 4724727
N-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine
CID 4725169
N-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine;hydrochloride
CID 17333263
N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine
CID 17157921
N-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride
CID 17293007
N-[(3-ethoxy-2-phenylmethoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine
CID 4724402
N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine;hydrochloride
CID 17060139
N-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride
CID 17054987
2-[2-bromo-6-ethoxy-4-[[2-(1-phenyltetrazol-5-yl)sulfanylethylamino]methyl]phenoxy]acetamide;hydrochloride
CID 17333267
N-[(3-chloro-4,5-diethoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine
CID 2997126

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride?
The IUPAC name of N-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride (CID 11948812) is N-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride.
What is the SMILES notation for N-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride?
The canonical SMILES for N-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride is CCOc1cc(CNCCSc2nnnn2C)cc(Br)c1OCc1ccccc1.Cl.
What is the InChIKey of N-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride?
The InChIKey is BRPDNRLAVLSBMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24BrN5O2S.ClH/c1-3-27-18-12-16(13-22-9-10-29-20-23-24-25-26(20)2)11-17(21)19(18)28-14-15-7-5-4-6-8-15;/h4-8,11-12,22H,3,9-10,13-14H2,1-2H3;1H.
What are the key properties of N-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride?
N-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride has a molecular weight of 514.88 g/mol, XLogP of 4.25, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride is sourced from PubChem (CID 11948812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).