N-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methyl]-3-imidazol-1-ylpropan-1-amine;hydrochloride

C21H25BrClN3O — CID 17156531

IUPACN-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methyl]-3-imidazol-1-ylpropan-1-amine;hydrochloride
SMILESCc1ccc(COc2ccc(Br)cc2CNCCCn2ccnc2)cc1.Cl
InChIInChI=1S/C21H24BrN3O.ClH/c1-17-3-5-18(6-4-17)15-26-21-8-7-20(22)13-19(21)14-23-9-2-11-25-12-10-24-16-25;/h3-8,10,12-13,16,23H,2,9,11,14-15H2,1H3;1H
InChIKeyOAJSLEBBRUONJO-UHFFFAOYSA-N
MW450.81 g/mol
LogP5.13
Rot. Bonds9

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

N-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methyl]-3-imidazol-1-ylpropan-1-amine;hydrochloride (PubChem CID 17156531) has the molecular formula C21H25BrClN3O and a molecular weight of 450.81 g/mol. Its IUPAC name is N-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methyl]-3-imidazol-1-ylpropan-1-amine;hydrochloride.

Molecular Properties

Compound NameN-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methyl]-3-imidazol-1-ylpropan-1-amine;hydrochloride
PubChem CID17156531
Molecular FormulaC21H25BrClN3O
Molecular Weight450.81 g/mol
Exact Mass449.09
IUPAC NameN-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methyl]-3-imidazol-1-ylpropan-1-amine;hydrochloride
SMILESCc1ccc(COc2ccc(Br)cc2CNCCCn2ccnc2)cc1.Cl
InChIInChI=1S/C21H24BrN3O.ClH/c1-17-3-5-18(6-4-17)15-26-21-8-7-20(22)13-19(21)14-23-9-2-11-25-12-10-24-16-25;/h3-8,10,12-13,16,23H,2,9,11,14-15H2,1H3;1H
InChIKeyOAJSLEBBRUONJO-UHFFFAOYSA-N
XLogP5.13
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.81
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(5-bromo-2-propoxyphenyl)methyl]-3-imidazol-1-ylpropan-1-amine
CID 29224809
3-imidazol-1-yl-N-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]propan-1-amine;hydrochloride
CID 17156153
N-[[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methyl]-3-imidazol-1-ylpropan-1-amine
CID 17155459
3-imidazol-1-yl-N-[[3-[(4-methylphenyl)methoxy]phenyl]methyl]propan-1-amine;hydrochloride
CID 17156523
N-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methyl]octan-1-amine
CID 17055269
N-[[2-[(4-fluorophenyl)methoxy]phenyl]methyl]-3-imidazol-1-ylpropan-1-amine
CID 17155361
N-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-3-imidazol-1-ylpropan-1-amine
CID 17156644
N-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine;hydrochloride
CID 17055284
4-imidazol-1-yl-N-[(2-methoxy-5-methylphenyl)methyl]butan-1-amine
CID 61069061
3-imidazol-1-yl-N-[[4-(4-methylphenyl)phenyl]methyl]propan-1-amine
CID 142817924
N-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methyl]-1-pyridin-3-ylmethanamine
CID 17055191
N-[(3-bromo-4-propoxyphenyl)methyl]-3-imidazol-1-ylpropan-1-amine
CID 29222813

Frequently Asked Questions

What is the IUPAC name of N-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methyl]-3-imidazol-1-ylpropan-1-amine;hydrochloride?
The IUPAC name of N-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methyl]-3-imidazol-1-ylpropan-1-amine;hydrochloride (CID 17156531) is N-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methyl]-3-imidazol-1-ylpropan-1-amine;hydrochloride.
What is the SMILES notation for N-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methyl]-3-imidazol-1-ylpropan-1-amine;hydrochloride?
The canonical SMILES for N-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methyl]-3-imidazol-1-ylpropan-1-amine;hydrochloride is Cc1ccc(COc2ccc(Br)cc2CNCCCn2ccnc2)cc1.Cl.
What is the InChIKey of N-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methyl]-3-imidazol-1-ylpropan-1-amine;hydrochloride?
The InChIKey is OAJSLEBBRUONJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrN3O.ClH/c1-17-3-5-18(6-4-17)15-26-21-8-7-20(22)13-19(21)14-23-9-2-11-25-12-10-24-16-25;/h3-8,10,12-13,16,23H,2,9,11,14-15H2,1H3;1H.
What are the key properties of N-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methyl]-3-imidazol-1-ylpropan-1-amine;hydrochloride?
N-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methyl]-3-imidazol-1-ylpropan-1-amine;hydrochloride has a molecular weight of 450.81 g/mol, XLogP of 5.13, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methyl]-3-imidazol-1-ylpropan-1-amine;hydrochloride is sourced from PubChem (CID 17156531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).