N-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-3-imidazol-1-ylpropan-1-amine

C20H21BrClN3O — CID 17156644

IUPACN-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-3-imidazol-1-ylpropan-1-amine
SMILESClc1ccc(COc2ccc(CNCCCn3ccnc3)cc2Br)cc1
InChIInChI=1S/C20H21BrClN3O/c21-19-12-17(13-23-8-1-10-25-11-9-24-15-25)4-7-20(19)26-14-16-2-5-18(22)6-3-16/h2-7,9,11-12,15,23H,1,8,10,13-14H2
InChIKeyUGLHWGHMOWTHTJ-UHFFFAOYSA-N
MW434.77 g/mol
LogP5.06
Rot. Bonds9

About N-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-3-imidazol-1-ylpropan-1-amine

N-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-3-imidazol-1-ylpropan-1-amine (PubChem CID 17156644) has the molecular formula C20H21BrClN3O and a molecular weight of 434.77 g/mol. Its IUPAC name is N-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-3-imidazol-1-ylpropan-1-amine.

Molecular Properties

Compound NameN-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-3-imidazol-1-ylpropan-1-amine
PubChem CID17156644
Molecular FormulaC20H21BrClN3O
Molecular Weight434.77 g/mol
Exact Mass433.06
IUPAC NameN-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-3-imidazol-1-ylpropan-1-amine
SMILESClc1ccc(COc2ccc(CNCCCn3ccnc3)cc2Br)cc1
InChIInChI=1S/C20H21BrClN3O/c21-19-12-17(13-23-8-1-10-25-11-9-24-15-25)4-7-20(19)26-14-16-2-5-18(22)6-3-16/h2-7,9,11-12,15,23H,1,8,10,13-14H2
InChIKeyUGLHWGHMOWTHTJ-UHFFFAOYSA-N
XLogP5.06
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.77
LogP ≤ 55.06
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-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-imidazol-1-ylpropan-1-amine
CID 17155332
N-[(3-bromo-4-propoxyphenyl)methyl]-3-imidazol-1-ylpropan-1-amine
CID 29222813
N-[[4-[(4-chlorophenyl)methoxy]phenyl]methyl]-3-imidazol-1-ylpropan-1-amine
CID 17155316
N-[[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methyl]-3-imidazol-1-ylpropan-1-amine
CID 17155459
N-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-imidazol-1-ylpropan-1-amine
CID 17156636
N-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]butan-1-amine
CID 17056969
N-[[4-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-imidazol-1-ylpropan-1-amine;hydrochloride
CID 17156201
N-[(4-bromo-3-fluorophenyl)methyl]-3-imidazol-1-ylpropan-1-amine
CID 81003217
3-imidazol-1-yl-N-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]propan-1-amine;hydrochloride
CID 17156153
N-[(4-chlorophenyl)methyl]-4-imidazol-1-ylbutan-1-amine;dihydrochloride
CID 19429491
N-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-N',N'-dimethylpropane-1,3-diamine
CID 17057017
N-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methyl]-3-imidazol-1-ylpropan-1-amine;hydrochloride
CID 17156531

Frequently Asked Questions

What is the IUPAC name of N-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-3-imidazol-1-ylpropan-1-amine?
The IUPAC name of N-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-3-imidazol-1-ylpropan-1-amine (CID 17156644) is N-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-3-imidazol-1-ylpropan-1-amine.
What is the SMILES notation for N-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-3-imidazol-1-ylpropan-1-amine?
The canonical SMILES for N-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-3-imidazol-1-ylpropan-1-amine is Clc1ccc(COc2ccc(CNCCCn3ccnc3)cc2Br)cc1.
What is the InChIKey of N-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-3-imidazol-1-ylpropan-1-amine?
The InChIKey is UGLHWGHMOWTHTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrClN3O/c21-19-12-17(13-23-8-1-10-25-11-9-24-15-25)4-7-20(19)26-14-16-2-5-18(22)6-3-16/h2-7,9,11-12,15,23H,1,8,10,13-14H2.
What are the key properties of N-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-3-imidazol-1-ylpropan-1-amine?
N-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-3-imidazol-1-ylpropan-1-amine has a molecular weight of 434.77 g/mol, XLogP of 5.06, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-3-imidazol-1-ylpropan-1-amine is sourced from PubChem (CID 17156644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).