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

C21H24BrCl2N3O2 — CID 17155333

IUPACN-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-imidazol-1-ylpropan-1-amine;hydrochloride
SMILESCOc1cc(CNCCCn2ccnc2)cc(Br)c1OCc1ccccc1Cl.Cl
InChIInChI=1S/C21H23BrClN3O2.ClH/c1-27-20-12-16(13-24-7-4-9-26-10-8-25-15-26)11-18(22)21(20)28-14-17-5-2-3-6-19(17)23;/h2-3,5-6,8,10-12,15,24H,4,7,9,13-14H2,1H3;1H
InChIKeyXQUZJWTZBXDICI-UHFFFAOYSA-N
MW501.25 g/mol
LogP5.49
Rot. Bonds10

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

N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-imidazol-1-ylpropan-1-amine;hydrochloride (PubChem CID 17155333) has the molecular formula C21H24BrCl2N3O2 and a molecular weight of 501.25 g/mol. Its IUPAC name is N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-imidazol-1-ylpropan-1-amine;hydrochloride.

Molecular Properties

Compound NameN-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-imidazol-1-ylpropan-1-amine;hydrochloride
PubChem CID17155333
Molecular FormulaC21H24BrCl2N3O2
Molecular Weight501.25 g/mol
Exact Mass499.04
IUPAC NameN-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-imidazol-1-ylpropan-1-amine;hydrochloride
SMILESCOc1cc(CNCCCn2ccnc2)cc(Br)c1OCc1ccccc1Cl.Cl
InChIInChI=1S/C21H23BrClN3O2.ClH/c1-27-20-12-16(13-24-7-4-9-26-10-8-25-15-26)11-18(22)21(20)28-14-17-5-2-3-6-19(17)23;/h2-3,5-6,8,10-12,15,24H,4,7,9,13-14H2,1H3;1H
InChIKeyXQUZJWTZBXDICI-UHFFFAOYSA-N
XLogP5.49
TPSA48.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.25
LogP ≤ 55.49
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-5-methoxy-4-phenylmethoxyphenyl)methyl]-3-imidazol-1-ylpropan-1-amine;hydrochloride
CID 17155329
N-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]-3-imidazol-1-ylpropan-1-amine
CID 17155330
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]-5-methoxyphenyl]methyl]-3-imidazol-1-ylpropan-1-amine
CID 17155332
N-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3-imidazol-1-ylpropan-1-amine
CID 17155429
N-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-imidazol-1-ylpropan-1-amine;hydrochloride
CID 17155442
N-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-imidazol-1-ylpropan-1-amine
CID 17155421
N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]hexan-1-amine;hydrochloride
CID 17291064
N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-pyridin-4-ylmethanamine;hydrochloride
CID 17292621
N-[[3-chloro-5-methoxy-4-(pyridin-3-ylmethoxy)phenyl]methyl]-3-imidazol-1-ylpropan-1-amine;hydrochloride
CID 17156579
N-[[2-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-3-imidazol-1-ylpropan-1-amine
CID 17206128
N-[[5-chloro-2-[(2-chlorophenyl)methoxy]phenyl]methyl]-3-imidazol-1-ylpropan-1-amine
CID 17155455

Frequently Asked Questions

What is the IUPAC name of N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-imidazol-1-ylpropan-1-amine;hydrochloride?
The IUPAC name of N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-imidazol-1-ylpropan-1-amine;hydrochloride (CID 17155333) is N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-imidazol-1-ylpropan-1-amine;hydrochloride.
What is the SMILES notation for N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-imidazol-1-ylpropan-1-amine;hydrochloride?
The canonical SMILES for N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-imidazol-1-ylpropan-1-amine;hydrochloride is COc1cc(CNCCCn2ccnc2)cc(Br)c1OCc1ccccc1Cl.Cl.
What is the InChIKey of N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-imidazol-1-ylpropan-1-amine;hydrochloride?
The InChIKey is XQUZJWTZBXDICI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrClN3O2.ClH/c1-27-20-12-16(13-24-7-4-9-26-10-8-25-15-26)11-18(22)21(20)28-14-17-5-2-3-6-19(17)23;/h2-3,5-6,8,10-12,15,24H,4,7,9,13-14H2,1H3;1H.
What are the key properties of N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-imidazol-1-ylpropan-1-amine;hydrochloride?
N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-imidazol-1-ylpropan-1-amine;hydrochloride has a molecular weight of 501.25 g/mol, XLogP of 5.49, 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-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-imidazol-1-ylpropan-1-amine;hydrochloride is sourced from PubChem (CID 17155333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).