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

C20H25BrClN5OS — CID 17055284

IUPACN-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine;hydrochloride
SMILESCc1ccc(COc2ccc(Br)cc2CNCCCSc2nnnn2C)cc1.Cl
InChIInChI=1S/C20H24BrN5OS.ClH/c1-15-4-6-16(7-5-15)14-27-19-9-8-18(21)12-17(19)13-22-10-3-11-28-20-23-24-25-26(20)2;/h4-9,12,22H,3,10-11,13-14H2,1-2H3;1H
InChIKeyRWDOYHAZDSHHPJ-UHFFFAOYSA-N
MW498.88 g/mol
LogP4.55
Rot. Bonds10

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

N-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine;hydrochloride (PubChem CID 17055284) has the molecular formula C20H25BrClN5OS and a molecular weight of 498.88 g/mol. Its IUPAC name is N-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine;hydrochloride.

Molecular Properties

Compound NameN-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine;hydrochloride
PubChem CID17055284
Molecular FormulaC20H25BrClN5OS
Molecular Weight498.88 g/mol
Exact Mass497.07
IUPAC NameN-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine;hydrochloride
SMILESCc1ccc(COc2ccc(Br)cc2CNCCCSc2nnnn2C)cc1.Cl
InChIInChI=1S/C20H24BrN5OS.ClH/c1-15-4-6-16(7-5-15)14-27-19-9-8-18(21)12-17(19)13-22-10-3-11-28-20-23-24-25-26(20)2;/h4-9,12,22H,3,10-11,13-14H2,1-2H3;1H
InChIKeyRWDOYHAZDSHHPJ-UHFFFAOYSA-N
XLogP4.55
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.88
LogP ≤ 54.55
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-[[6-bromo-3-methoxy-2-[(4-methylphenyl)methoxy]phenyl]methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine
CID 66536199
N-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride
CID 17054987
N-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine
CID 4725364
N-[(3,4-dimethoxyphenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine;hydrochloride
CID 17060117
N-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methyl]octan-1-amine
CID 17055269
N-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methyl]-3-imidazol-1-ylpropan-1-amine;hydrochloride
CID 17156531
N-[[5-chloro-2-[(2-chlorophenyl)methoxy]phenyl]methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine
CID 4725189
N-[(2-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine
CID 66529114
N-[(5-chloro-2-methoxyphenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine
CID 6485966
N-[[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine
CID 66532694
N-[[2-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine
CID 66534161
N-[(2-ethoxyphenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine
CID 6485942

Frequently Asked Questions

What is the IUPAC name of N-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine;hydrochloride?
The IUPAC name of N-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine;hydrochloride (CID 17055284) is N-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine;hydrochloride.
What is the SMILES notation for N-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine;hydrochloride?
The canonical SMILES for N-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine;hydrochloride is Cc1ccc(COc2ccc(Br)cc2CNCCCSc2nnnn2C)cc1.Cl.
What is the InChIKey of N-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine;hydrochloride?
The InChIKey is RWDOYHAZDSHHPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24BrN5OS.ClH/c1-15-4-6-16(7-5-15)14-27-19-9-8-18(21)12-17(19)13-22-10-3-11-28-20-23-24-25-26(20)2;/h4-9,12,22H,3,10-11,13-14H2,1-2H3;1H.
What are the key properties of N-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine;hydrochloride?
N-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine;hydrochloride has a molecular weight of 498.88 g/mol, XLogP of 4.55, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine;hydrochloride is sourced from PubChem (CID 17055284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).