N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-2-methyl-3-(2-methylimidazol-1-yl)propan-1-amine

C18H26BrN3O2 — CID 119122434

IUPACN-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-2-methyl-3-(2-methylimidazol-1-yl)propan-1-amine
SMILESCCOc1c(Br)cc(CNCC(C)Cn2ccnc2C)cc1OC
InChIInChI=1S/C18H26BrN3O2/c1-5-24-18-16(19)8-15(9-17(18)23-4)11-20-10-13(2)12-22-7-6-21-14(22)3/h6-9,13,20H,5,10-12H2,1-4H3
InChIKeyIJJPBASSCCPECK-UHFFFAOYSA-N
MW396.33 g/mol
LogP3.79
Rot. Bonds9

About N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-2-methyl-3-(2-methylimidazol-1-yl)propan-1-amine

N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-2-methyl-3-(2-methylimidazol-1-yl)propan-1-amine (PubChem CID 119122434) has the molecular formula C18H26BrN3O2 and a molecular weight of 396.33 g/mol. Its IUPAC name is N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-2-methyl-3-(2-methylimidazol-1-yl)propan-1-amine.

Molecular Properties

Compound NameN-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-2-methyl-3-(2-methylimidazol-1-yl)propan-1-amine
PubChem CID119122434
Molecular FormulaC18H26BrN3O2
Molecular Weight396.33 g/mol
Exact Mass395.12
IUPAC NameN-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-2-methyl-3-(2-methylimidazol-1-yl)propan-1-amine
SMILESCCOc1c(Br)cc(CNCC(C)Cn2ccnc2C)cc1OC
InChIInChI=1S/C18H26BrN3O2/c1-5-24-18-16(19)8-15(9-17(18)23-4)11-20-10-13(2)12-22-7-6-21-14(22)3/h6-9,13,20H,5,10-12H2,1-4H3
InChIKeyIJJPBASSCCPECK-UHFFFAOYSA-N
XLogP3.79
TPSA48.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.33
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3,5-dimethoxyphenyl)methyl]-2-methyl-3-(2-methylimidazol-1-yl)propan-1-amine
CID 119122572
4-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]-3-methylbutan-1-ol
CID 66091055
2-methyl-3-(2-methylimidazol-1-yl)-N-[(2,4,6-trimethoxyphenyl)methyl]propan-1-amine
CID 119122577
N-[(4-fluorophenyl)methyl]-2-methyl-3-(2-methylimidazol-1-yl)propan-1-amine
CID 119122506
N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]prop-2-en-1-amine;hydrochloride
CID 17291767
N-[[2-(difluoromethoxy)-3-methoxyphenyl]methyl]-2-methyl-3-(2-methylimidazol-1-yl)propan-1-amine
CID 119122574
N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-3-methylbutan-2-amine
CID 43406310
N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-3-methyl-2-propan-2-ylbutan-1-amine
CID 102904272
N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]but-2-yn-1-amine
CID 115866429
N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-2-methylpyridin-3-amine
CID 79043030
N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]pentan-1-amine;hydrochloride
CID 17292240
3-imidazol-1-yl-2-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]propan-1-amine
CID 60595533

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-2-methyl-3-(2-methylimidazol-1-yl)propan-1-amine?
The IUPAC name of N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-2-methyl-3-(2-methylimidazol-1-yl)propan-1-amine (CID 119122434) is N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-2-methyl-3-(2-methylimidazol-1-yl)propan-1-amine.
What is the SMILES notation for N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-2-methyl-3-(2-methylimidazol-1-yl)propan-1-amine?
The canonical SMILES for N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-2-methyl-3-(2-methylimidazol-1-yl)propan-1-amine is CCOc1c(Br)cc(CNCC(C)Cn2ccnc2C)cc1OC.
What is the InChIKey of N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-2-methyl-3-(2-methylimidazol-1-yl)propan-1-amine?
The InChIKey is IJJPBASSCCPECK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26BrN3O2/c1-5-24-18-16(19)8-15(9-17(18)23-4)11-20-10-13(2)12-22-7-6-21-14(22)3/h6-9,13,20H,5,10-12H2,1-4H3.
What are the key properties of N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-2-methyl-3-(2-methylimidazol-1-yl)propan-1-amine?
N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-2-methyl-3-(2-methylimidazol-1-yl)propan-1-amine has a molecular weight of 396.33 g/mol, XLogP of 3.79, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-2-methyl-3-(2-methylimidazol-1-yl)propan-1-amine is sourced from PubChem (CID 119122434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).