N-[[6-bromo-3-methoxy-2-[(4-methylphenyl)methoxy]phenyl]methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine

C21H26BrN5O2S — CID 66536199

IUPACN-[[6-bromo-3-methoxy-2-[(4-methylphenyl)methoxy]phenyl]methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine
SMILESCOc1ccc(Br)c(CNCCCSc2nnnn2C)c1OCc1ccc(C)cc1
InChIInChI=1S/C21H26BrN5O2S/c1-15-5-7-16(8-6-15)14-29-20-17(18(22)9-10-19(20)28-3)13-23-11-4-12-30-21-24-25-26-27(21)2/h5-10,23H,4,11-14H2,1-3H3
InChIKeyQFDYWWNHNSVLMR-UHFFFAOYSA-N
MW492.44 g/mol
LogP4.14
Rot. Bonds11

About N-[[6-bromo-3-methoxy-2-[(4-methylphenyl)methoxy]phenyl]methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine

N-[[6-bromo-3-methoxy-2-[(4-methylphenyl)methoxy]phenyl]methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine (PubChem CID 66536199) has the molecular formula C21H26BrN5O2S and a molecular weight of 492.44 g/mol. Its IUPAC name is N-[[6-bromo-3-methoxy-2-[(4-methylphenyl)methoxy]phenyl]methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine.

Molecular Properties

Compound NameN-[[6-bromo-3-methoxy-2-[(4-methylphenyl)methoxy]phenyl]methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine
PubChem CID66536199
Molecular FormulaC21H26BrN5O2S
Molecular Weight492.44 g/mol
Exact Mass491.10
IUPAC NameN-[[6-bromo-3-methoxy-2-[(4-methylphenyl)methoxy]phenyl]methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine
SMILESCOc1ccc(Br)c(CNCCCSc2nnnn2C)c1OCc1ccc(C)cc1
InChIInChI=1S/C21H26BrN5O2S/c1-15-5-7-16(8-6-15)14-29-20-17(18(22)9-10-19(20)28-3)13-23-11-4-12-30-21-24-25-26-27(21)2/h5-10,23H,4,11-14H2,1-3H3
InChIKeyQFDYWWNHNSVLMR-UHFFFAOYSA-N
XLogP4.14
TPSA74.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.44
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[[6-bromo-3-methoxy-2-[(4-methylphenyl)methoxy]phenyl]methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[[6-bromo-3-methoxy-2-[(4-nitrophenyl)methoxy]phenyl]methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine
CID 66536349
N-[(6-bromo-3-methoxy-2-propoxyphenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine
CID 66537135
N-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine;hydrochloride
CID 17055284
N-[(3,4-dimethoxyphenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine;hydrochloride
CID 17060117
N-[[6-bromo-3-methoxy-2-[(4-methylphenyl)methoxy]phenyl]methyl]-1-ethyltetrazol-5-amine
CID 66544393
N-[[6-bromo-3-methoxy-2-[(4-methylphenyl)methoxy]phenyl]methyl]-N',N'-dimethylethane-1,2-diamine
CID 66538543
N-[[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine
CID 4725205
N-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine
CID 4725169
1-N-[[6-bromo-3-methoxy-2-[(4-methylphenyl)methoxy]phenyl]methyl]tetrazole-1,5-diamine
CID 66544134
N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine;hydrochloride
CID 17060139
N-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine chloride
CID 53351267
N-[[6-bromo-3-methoxy-2-[(4-methylphenyl)methoxy]phenyl]methyl]-2-morpholin-4-ylethanamine
CID 66538545

Frequently Asked Questions

What is the IUPAC name of N-[[6-bromo-3-methoxy-2-[(4-methylphenyl)methoxy]phenyl]methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine?
The IUPAC name of N-[[6-bromo-3-methoxy-2-[(4-methylphenyl)methoxy]phenyl]methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine (CID 66536199) is N-[[6-bromo-3-methoxy-2-[(4-methylphenyl)methoxy]phenyl]methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine.
What is the SMILES notation for N-[[6-bromo-3-methoxy-2-[(4-methylphenyl)methoxy]phenyl]methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine?
The canonical SMILES for N-[[6-bromo-3-methoxy-2-[(4-methylphenyl)methoxy]phenyl]methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine is COc1ccc(Br)c(CNCCCSc2nnnn2C)c1OCc1ccc(C)cc1.
What is the InChIKey of N-[[6-bromo-3-methoxy-2-[(4-methylphenyl)methoxy]phenyl]methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine?
The InChIKey is QFDYWWNHNSVLMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26BrN5O2S/c1-15-5-7-16(8-6-15)14-29-20-17(18(22)9-10-19(20)28-3)13-23-11-4-12-30-21-24-25-26-27(21)2/h5-10,23H,4,11-14H2,1-3H3.
What are the key properties of N-[[6-bromo-3-methoxy-2-[(4-methylphenyl)methoxy]phenyl]methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine?
N-[[6-bromo-3-methoxy-2-[(4-methylphenyl)methoxy]phenyl]methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine has a molecular weight of 492.44 g/mol, XLogP of 4.14, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-bromo-3-methoxy-2-[(4-methylphenyl)methoxy]phenyl]methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine is sourced from PubChem (CID 66536199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).