N-[(2-bromo-4-methylphenyl)methyl]-N-[[2-(3-methyl-1,2-oxazol-5-yl)phenyl]methyl]-1-(oxolan-2-yl)methanamine

C24H27BrN2O2 — CID 166383445

IUPACN-[(2-bromo-4-methylphenyl)methyl]-N-[[2-(3-methyl-1,2-oxazol-5-yl)phenyl]methyl]-1-(oxolan-2-yl)methanamine
SMILESCc1ccc(CN(Cc2ccccc2-c2cc(C)no2)CC2CCCO2)c(Br)c1
InChIInChI=1S/C24H27BrN2O2/c1-17-9-10-20(23(25)12-17)15-27(16-21-7-5-11-28-21)14-19-6-3-4-8-22(19)24-13-18(2)26-29-24/h3-4,6,8-10,12-13,21H,5,7,11,14-16H2,1-2H3
InChIKeyXLFQDHPJMCUZQS-UHFFFAOYSA-N
MW455.40 g/mol
LogP5.90
Rot. Bonds7

About N-[(2-bromo-4-methylphenyl)methyl]-N-[[2-(3-methyl-1,2-oxazol-5-yl)phenyl]methyl]-1-(oxolan-2-yl)methanamine

N-[(2-bromo-4-methylphenyl)methyl]-N-[[2-(3-methyl-1,2-oxazol-5-yl)phenyl]methyl]-1-(oxolan-2-yl)methanamine (PubChem CID 166383445) has the molecular formula C24H27BrN2O2 and a molecular weight of 455.40 g/mol. Its IUPAC name is N-[(2-bromo-4-methylphenyl)methyl]-N-[[2-(3-methyl-1,2-oxazol-5-yl)phenyl]methyl]-1-(oxolan-2-yl)methanamine.

Molecular Properties

Compound NameN-[(2-bromo-4-methylphenyl)methyl]-N-[[2-(3-methyl-1,2-oxazol-5-yl)phenyl]methyl]-1-(oxolan-2-yl)methanamine
PubChem CID166383445
Molecular FormulaC24H27BrN2O2
Molecular Weight455.40 g/mol
Exact Mass454.13
IUPAC NameN-[(2-bromo-4-methylphenyl)methyl]-N-[[2-(3-methyl-1,2-oxazol-5-yl)phenyl]methyl]-1-(oxolan-2-yl)methanamine
SMILESCc1ccc(CN(Cc2ccccc2-c2cc(C)no2)CC2CCCO2)c(Br)c1
InChIInChI=1S/C24H27BrN2O2/c1-17-9-10-20(23(25)12-17)15-27(16-21-7-5-11-28-21)14-19-6-3-4-8-22(19)24-13-18(2)26-29-24/h3-4,6,8-10,12-13,21H,5,7,11,14-16H2,1-2H3
InChIKeyXLFQDHPJMCUZQS-UHFFFAOYSA-N
XLogP5.90
TPSA38.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.40
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2,1,3-benzothiadiazol-4-ylmethyl)-N-[(2-bromo-4-methylphenyl)methyl]-1-(oxolan-2-yl)methanamine
CID 166383410
N-[(2-bromo-4-methylphenyl)methyl]-N-[(3-methylbenzotriazol-4-yl)methyl]-1-(oxolan-2-yl)methanamine
CID 167942623
N-[(2-bromo-4-methylphenyl)methyl]-N-[(8-fluoroquinolin-2-yl)methyl]-1-(oxolan-2-yl)methanamine
CID 167895372
N-[(2-bromo-4-methylphenyl)methyl]-N-[(4-fluoro-1-benzofuran-7-yl)methyl]-1-(oxolan-2-yl)methanamine
CID 166383461
N-[(2-bromo-4-methylphenyl)methyl]-N-(oxolan-2-ylmethyl)-1-spiro[2.5]octan-7-ylmethanamine
CID 166383497
N-[(2-bromo-4-methylphenyl)methyl]-N-[[2-(4-fluorophenyl)cyclopropyl]methyl]-1-(oxolan-2-yl)methanamine
CID 166383462
N-[(2-bromo-4-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)ethanamine
CID 47646762
N-[(2-methoxyphenyl)methyl]-N-[(3-methylphenyl)methyl]-1-(oxolan-2-yl)methanamine
CID 60500846
2-[[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl-(oxolan-2-ylmethyl)amino]methyl]phenol
CID 78820897
N'-[(2-methylphenyl)methyl]-N'-(oxolan-2-ylmethyl)ethane-1,2-diamine
CID 112501596
N-[(2-methoxyphenyl)methyl]-1-[(2S)-oxolan-2-yl]-N-(pyridin-3-ylmethyl)methanamine
CID 51493246
4-methyl-2-[[methyl(oxolan-2-ylmethyl)amino]methyl]phenol
CID 82978354

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-4-methylphenyl)methyl]-N-[[2-(3-methyl-1,2-oxazol-5-yl)phenyl]methyl]-1-(oxolan-2-yl)methanamine?
The IUPAC name of N-[(2-bromo-4-methylphenyl)methyl]-N-[[2-(3-methyl-1,2-oxazol-5-yl)phenyl]methyl]-1-(oxolan-2-yl)methanamine (CID 166383445) is N-[(2-bromo-4-methylphenyl)methyl]-N-[[2-(3-methyl-1,2-oxazol-5-yl)phenyl]methyl]-1-(oxolan-2-yl)methanamine.
What is the SMILES notation for N-[(2-bromo-4-methylphenyl)methyl]-N-[[2-(3-methyl-1,2-oxazol-5-yl)phenyl]methyl]-1-(oxolan-2-yl)methanamine?
The canonical SMILES for N-[(2-bromo-4-methylphenyl)methyl]-N-[[2-(3-methyl-1,2-oxazol-5-yl)phenyl]methyl]-1-(oxolan-2-yl)methanamine is Cc1ccc(CN(Cc2ccccc2-c2cc(C)no2)CC2CCCO2)c(Br)c1.
What is the InChIKey of N-[(2-bromo-4-methylphenyl)methyl]-N-[[2-(3-methyl-1,2-oxazol-5-yl)phenyl]methyl]-1-(oxolan-2-yl)methanamine?
The InChIKey is XLFQDHPJMCUZQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27BrN2O2/c1-17-9-10-20(23(25)12-17)15-27(16-21-7-5-11-28-21)14-19-6-3-4-8-22(19)24-13-18(2)26-29-24/h3-4,6,8-10,12-13,21H,5,7,11,14-16H2,1-2H3.
What are the key properties of N-[(2-bromo-4-methylphenyl)methyl]-N-[[2-(3-methyl-1,2-oxazol-5-yl)phenyl]methyl]-1-(oxolan-2-yl)methanamine?
N-[(2-bromo-4-methylphenyl)methyl]-N-[[2-(3-methyl-1,2-oxazol-5-yl)phenyl]methyl]-1-(oxolan-2-yl)methanamine has a molecular weight of 455.40 g/mol, XLogP of 5.90, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromo-4-methylphenyl)methyl]-N-[[2-(3-methyl-1,2-oxazol-5-yl)phenyl]methyl]-1-(oxolan-2-yl)methanamine is sourced from PubChem (CID 166383445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).