N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-imidazol-1-ylpropan-1-amine

C21H23BrClN3O2 — CID 17155332

IUPACN-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-imidazol-1-ylpropan-1-amine
SMILESCOc1cc(CNCCCn2ccnc2)cc(Br)c1OCc1ccc(Cl)cc1
InChIInChI=1S/C21H23BrClN3O2/c1-27-20-12-17(13-24-7-2-9-26-10-8-25-15-26)11-19(22)21(20)28-14-16-3-5-18(23)6-4-16/h3-6,8,10-12,15,24H,2,7,9,13-14H2,1H3
InChIKeyRFCVIZSKYWQTFF-UHFFFAOYSA-N
MW464.79 g/mol
LogP5.07
Rot. Bonds10

About N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-imidazol-1-ylpropan-1-amine

N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-imidazol-1-ylpropan-1-amine (PubChem CID 17155332) has the molecular formula C21H23BrClN3O2 and a molecular weight of 464.79 g/mol. Its IUPAC name is N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-imidazol-1-ylpropan-1-amine.

Molecular Properties

Compound NameN-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-imidazol-1-ylpropan-1-amine
PubChem CID17155332
Molecular FormulaC21H23BrClN3O2
Molecular Weight464.79 g/mol
Exact Mass463.07
IUPAC NameN-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-imidazol-1-ylpropan-1-amine
SMILESCOc1cc(CNCCCn2ccnc2)cc(Br)c1OCc1ccc(Cl)cc1
InChIInChI=1S/C21H23BrClN3O2/c1-27-20-12-17(13-24-7-2-9-26-10-8-25-15-26)11-19(22)21(20)28-14-16-3-5-18(23)6-4-16/h3-6,8,10-12,15,24H,2,7,9,13-14H2,1H3
InChIKeyRFCVIZSKYWQTFF-UHFFFAOYSA-N
XLogP5.07
TPSA48.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.79
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-imidazol-1-ylpropan-1-amine
CID 17156636
N-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-imidazol-1-ylpropan-1-amine
CID 17155421
N-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]-3-imidazol-1-ylpropan-1-amine
CID 17155330
N-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]-3-imidazol-1-ylpropan-1-amine;hydrochloride
CID 17155329
N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-imidazol-1-ylpropan-1-amine;hydrochloride
CID 17155333
N-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-3-imidazol-1-ylpropan-1-amine
CID 17156644
N-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-imidazol-1-ylpropan-1-amine;hydrochloride
CID 17155442
N-[[3-chloro-5-methoxy-4-(pyridin-3-ylmethoxy)phenyl]methyl]-3-imidazol-1-ylpropan-1-amine;hydrochloride
CID 17156579
N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-pyridin-4-ylmethanamine;hydrochloride
CID 17292612
N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(4-chlorophenyl)ethanamine;hydrochloride
CID 17208406
N-[[4-[(4-chlorophenyl)methoxy]phenyl]methyl]-3-imidazol-1-ylpropan-1-amine
CID 17155316
N-[(3,5-dimethoxy-4-phenylmethoxyphenyl)methyl]-2-imidazol-1-ylethanamine
CID 35591627

Frequently Asked Questions

What is the IUPAC name of N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-imidazol-1-ylpropan-1-amine?
The IUPAC name of N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-imidazol-1-ylpropan-1-amine (CID 17155332) is N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-imidazol-1-ylpropan-1-amine.
What is the SMILES notation for N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-imidazol-1-ylpropan-1-amine?
The canonical SMILES for N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-imidazol-1-ylpropan-1-amine is COc1cc(CNCCCn2ccnc2)cc(Br)c1OCc1ccc(Cl)cc1.
What is the InChIKey of N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-imidazol-1-ylpropan-1-amine?
The InChIKey is RFCVIZSKYWQTFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrClN3O2/c1-27-20-12-17(13-24-7-2-9-26-10-8-25-15-26)11-19(22)21(20)28-14-16-3-5-18(23)6-4-16/h3-6,8,10-12,15,24H,2,7,9,13-14H2,1H3.
What are the key properties of N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-imidazol-1-ylpropan-1-amine?
N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-imidazol-1-ylpropan-1-amine has a molecular weight of 464.79 g/mol, XLogP of 5.07, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-imidazol-1-ylpropan-1-amine is sourced from PubChem (CID 17155332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).