N-[(5-bromo-2-methoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride

C12H17BrClN5OS — CID 2997204

IUPACN-[(5-bromo-2-methoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride
SMILESCOc1ccc(Br)cc1CNCCSc1nnnn1C.Cl
InChIInChI=1S/C12H16BrN5OS.ClH/c1-18-12(15-16-17-18)20-6-5-14-8-9-7-10(13)3-4-11(9)19-2;/h3-4,7,14H,5-6,8H2,1-2H3;1H
InChIKeyNRBQHHKWZQNYEH-UHFFFAOYSA-N
MW394.73 g/mol
LogP2.28
Rot. Bonds7

About N-[(5-bromo-2-methoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride

N-[(5-bromo-2-methoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride (PubChem CID 2997204) has the molecular formula C12H17BrClN5OS and a molecular weight of 394.73 g/mol. Its IUPAC name is N-[(5-bromo-2-methoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride.

Molecular Properties

Compound NameN-[(5-bromo-2-methoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride
PubChem CID2997204
Molecular FormulaC12H17BrClN5OS
Molecular Weight394.73 g/mol
Exact Mass393.00
IUPAC NameN-[(5-bromo-2-methoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride
SMILESCOc1ccc(Br)cc1CNCCSc1nnnn1C.Cl
InChIInChI=1S/C12H16BrN5OS.ClH/c1-18-12(15-16-17-18)20-6-5-14-8-9-7-10(13)3-4-11(9)19-2;/h3-4,7,14H,5-6,8H2,1-2H3;1H
InChIKeyNRBQHHKWZQNYEH-UHFFFAOYSA-N
XLogP2.28
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.73
LogP ≤ 52.28
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-[2-(benzyloxy)benzyl]-N-{2-[(1-methyl-1H-tetraazol-5-yl)sulfanyl]ethyl}amine
CID 1817840
N-(3-methoxybenzyl)-2-((1-methyl-1H-tetrazol-5-yl)thio)ethanamine hydrochloride
CID 2984676
N-[(5-bromo-2-methoxyphenyl)methyl]-1-propyltetrazol-5-amine
CID 3158529
N-[(2-ethoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine
CID 4718433
N-{2-[(4-fluorobenzyl)oxy]benzyl}-2-[(1-methyl-1H-tetrazol-5-yl)thio]ethanamine hydrochloride
CID 2981591
(2,3-Dimethoxy-benzyl)-[2-(1-methyl-1H-tetrazol-5-ylsulfanyl)-ethyl]-amine
CID 2996917
({5-Bromo-2-[(2-chlorophenyl)methoxy]phenyl}methyl)({2-[(1-methyl-1H-1,2,3,4-tetrazol-5-YL)sulfanyl]ethyl})amine
CID 4718492
N-(3-methoxybenzyl)-3-[(1-methyl-1H-tetrazol-5-yl)sulfanyl]propan-1-amine
CID 6485949
N-[2-(benzyloxy)-5-bromobenzyl]-3-[(1-methyl-1H-tetrazol-5-yl)sulfanyl]propan-1-amine
CID 15943348
N-{5-bromo-2-[(2-fluorobenzyl)oxy]benzyl}-3-[(1-methyl-1H-tetrazol-5-yl)sulfanyl]propan-1-amine
CID 15943349
N-[(2-methoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine
CID 4718371
N-(5-chloro-2-methoxybenzyl)-2-[(1-methyl-1H-tetrazol-5-yl)sulfanyl]ethanamine
CID 4721372

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-methoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride?
The IUPAC name of N-[(5-bromo-2-methoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride (CID 2997204) is N-[(5-bromo-2-methoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride.
What is the SMILES notation for N-[(5-bromo-2-methoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride?
The canonical SMILES for N-[(5-bromo-2-methoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride is COc1ccc(Br)cc1CNCCSc1nnnn1C.Cl.
What is the InChIKey of N-[(5-bromo-2-methoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride?
The InChIKey is NRBQHHKWZQNYEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN5OS.ClH/c1-18-12(15-16-17-18)20-6-5-14-8-9-7-10(13)3-4-11(9)19-2;/h3-4,7,14H,5-6,8H2,1-2H3;1H.
What are the key properties of N-[(5-bromo-2-methoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride?
N-[(5-bromo-2-methoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride has a molecular weight of 394.73 g/mol, XLogP of 2.28, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-methoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride is sourced from PubChem (CID 2997204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).