1-(4-bromophenyl)-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]ethanamine

C14H17BrN2O — CID 54965551

IUPAC1-(4-bromophenyl)-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]ethanamine
SMILESCc1nc(CNC(C)c2ccc(Br)cc2)oc1C
InChIInChI=1S/C14H17BrN2O/c1-9-11(3)18-14(17-9)8-16-10(2)12-4-6-13(15)7-5-12/h4-7,10,16H,8H2,1-3H3
InChIKeyXATCMSQHVPBMMA-UHFFFAOYSA-N
MW309.21 g/mol
LogP3.90
Rot. Bonds4

About 1-(4-bromophenyl)-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]ethanamine

1-(4-bromophenyl)-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]ethanamine (PubChem CID 54965551) has the molecular formula C14H17BrN2O and a molecular weight of 309.21 g/mol. Its IUPAC name is 1-(4-bromophenyl)-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]ethanamine.

Molecular Properties

Compound Name1-(4-bromophenyl)-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]ethanamine
PubChem CID54965551
Molecular FormulaC14H17BrN2O
Molecular Weight309.21 g/mol
Exact Mass308.05
IUPAC Name1-(4-bromophenyl)-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]ethanamine
SMILESCc1nc(CNC(C)c2ccc(Br)cc2)oc1C
InChIInChI=1S/C14H17BrN2O/c1-9-11(3)18-14(17-9)8-16-10(2)12-4-6-13(15)7-5-12/h4-7,10,16H,8H2,1-3H3
InChIKeyXATCMSQHVPBMMA-UHFFFAOYSA-N
XLogP3.90
TPSA38.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.21
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-(4-nitrophenyl)ethanamine
CID 106370518
1-(4-bromo-2-chlorophenyl)-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]ethanamine
CID 106370599
1-(2,3-dihydro-1H-inden-5-yl)-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]ethanamine
CID 103913382
4-bromo-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]aniline
CID 60972696
1-(4-bromophenyl)-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]pentan-3-amine
CID 75458147
1-(2-bromo-4-fluorophenyl)-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]ethanamine
CID 106370500
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-(2,4,5-trimethylphenyl)ethanamine
CID 106370395
1-(2-chlorophenyl)-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]ethanamine
CID 54964828
1-(1-benzofuran-2-yl)-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]ethanamine
CID 104578514
1-(2,5-difluorophenyl)-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]ethanamine
CID 103913139
6-[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]ethyl]-4H-1,4-benzoxazin-3-one
CID 84598824
1-(4-bromophenyl)-N-[(5-methylthiophen-2-yl)methyl]ethanamine
CID 60663960

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]ethanamine?
The IUPAC name of 1-(4-bromophenyl)-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]ethanamine (CID 54965551) is 1-(4-bromophenyl)-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]ethanamine.
What is the SMILES notation for 1-(4-bromophenyl)-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]ethanamine?
The canonical SMILES for 1-(4-bromophenyl)-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]ethanamine is Cc1nc(CNC(C)c2ccc(Br)cc2)oc1C.
What is the InChIKey of 1-(4-bromophenyl)-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]ethanamine?
The InChIKey is XATCMSQHVPBMMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2O/c1-9-11(3)18-14(17-9)8-16-10(2)12-4-6-13(15)7-5-12/h4-7,10,16H,8H2,1-3H3.
What are the key properties of 1-(4-bromophenyl)-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]ethanamine?
1-(4-bromophenyl)-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]ethanamine has a molecular weight of 309.21 g/mol, XLogP of 3.90, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]ethanamine is sourced from PubChem (CID 54965551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).