1-[1-[(3-bromo-4-methoxyphenyl)methyl]imidazol-4-yl]-N-methylmethanamine

C13H16BrN3O — CID 106718473

IUPAC1-[1-[(3-bromo-4-methoxyphenyl)methyl]imidazol-4-yl]-N-methylmethanamine
SMILESCNCc1cn(Cc2ccc(OC)c(Br)c2)cn1
InChIInChI=1S/C13H16BrN3O/c1-15-6-11-8-17(9-16-11)7-10-3-4-13(18-2)12(14)5-10/h3-5,8-9,15H,6-7H2,1-2H3
InChIKeyKUFSZXPRAOHKIY-UHFFFAOYSA-N
MW310.20 g/mol
LogP2.42
Rot. Bonds5

About 1-[1-[(3-bromo-4-methoxyphenyl)methyl]imidazol-4-yl]-N-methylmethanamine

1-[1-[(3-bromo-4-methoxyphenyl)methyl]imidazol-4-yl]-N-methylmethanamine (PubChem CID 106718473) has the molecular formula C13H16BrN3O and a molecular weight of 310.20 g/mol. Its IUPAC name is 1-[1-[(3-bromo-4-methoxyphenyl)methyl]imidazol-4-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[1-[(3-bromo-4-methoxyphenyl)methyl]imidazol-4-yl]-N-methylmethanamine
PubChem CID106718473
Molecular FormulaC13H16BrN3O
Molecular Weight310.20 g/mol
Exact Mass309.05
IUPAC Name1-[1-[(3-bromo-4-methoxyphenyl)methyl]imidazol-4-yl]-N-methylmethanamine
SMILESCNCc1cn(Cc2ccc(OC)c(Br)c2)cn1
InChIInChI=1S/C13H16BrN3O/c1-15-6-11-8-17(9-16-11)7-10-3-4-13(18-2)12(14)5-10/h3-5,8-9,15H,6-7H2,1-2H3
InChIKeyKUFSZXPRAOHKIY-UHFFFAOYSA-N
XLogP2.42
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.20
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[1-[(3-bromo-4-methoxyphenyl)methyl]imidazol-4-yl]methyl]-2-methoxyethanamine
CID 106720587
1-[1-[(4-methoxyphenyl)methyl]imidazol-4-yl]-N-methylmethanamine
CID 83894862
1-[1-[(3-bromo-4-methoxyphenyl)methyl]triazol-4-yl]-N-methylmethanamine
CID 66193483
1-[(3-bromo-4-methoxyphenyl)methyl]imidazole-4-carbaldehyde
CID 106716779
2-methoxy-4-[[4-[2-(methylamino)ethyl]imidazol-1-yl]methyl]benzonitrile
CID 106793406
1-[(3-bromo-4-methoxyphenyl)methyl]pyridin-4-one
CID 55127426
N-methyl-1-[1-[(5-methyl-3-pyridinyl)methyl]imidazol-4-yl]methanamine
CID 106718523
1-[(3-bromo-4-methoxyphenyl)methyl]-3,5-diethylpyrazole
CID 82695018
N-[2-[1-[(3-fluoro-4-methoxyphenyl)methyl]imidazol-4-yl]ethyl]propan-1-amine
CID 79971964
3-[[4-(ethylaminomethyl)imidazol-1-yl]methyl]-4-methoxybenzonitrile
CID 106718872
1-[1-[(3-fluoro-4-methoxyphenyl)methyl]imidazol-4-yl]propan-2-amine
CID 106721184
1-[(3-bromo-4-methoxyphenyl)methyl]-4-iodo-3,5-dimethylpyrazole
CID 79784664

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(3-bromo-4-methoxyphenyl)methyl]imidazol-4-yl]-N-methylmethanamine?
The IUPAC name of 1-[1-[(3-bromo-4-methoxyphenyl)methyl]imidazol-4-yl]-N-methylmethanamine (CID 106718473) is 1-[1-[(3-bromo-4-methoxyphenyl)methyl]imidazol-4-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[1-[(3-bromo-4-methoxyphenyl)methyl]imidazol-4-yl]-N-methylmethanamine?
The canonical SMILES for 1-[1-[(3-bromo-4-methoxyphenyl)methyl]imidazol-4-yl]-N-methylmethanamine is CNCc1cn(Cc2ccc(OC)c(Br)c2)cn1.
What is the InChIKey of 1-[1-[(3-bromo-4-methoxyphenyl)methyl]imidazol-4-yl]-N-methylmethanamine?
The InChIKey is KUFSZXPRAOHKIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3O/c1-15-6-11-8-17(9-16-11)7-10-3-4-13(18-2)12(14)5-10/h3-5,8-9,15H,6-7H2,1-2H3.
What are the key properties of 1-[1-[(3-bromo-4-methoxyphenyl)methyl]imidazol-4-yl]-N-methylmethanamine?
1-[1-[(3-bromo-4-methoxyphenyl)methyl]imidazol-4-yl]-N-methylmethanamine has a molecular weight of 310.20 g/mol, XLogP of 2.42, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(3-bromo-4-methoxyphenyl)methyl]imidazol-4-yl]-N-methylmethanamine is sourced from PubChem (CID 106718473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).