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

C12H13BrN2O — CID 60972696

IUPAC4-bromo-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]aniline
SMILESCc1nc(CNc2ccc(Br)cc2)oc1C
InChIInChI=1S/C12H13BrN2O/c1-8-9(2)16-12(15-8)7-14-11-5-3-10(13)4-6-11/h3-6,14H,7H2,1-2H3
InChIKeyKPPUIQXRIYVFPB-UHFFFAOYSA-N
MW281.15 g/mol
LogP3.67
Rot. Bonds3

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

4-bromo-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]aniline (PubChem CID 60972696) has the molecular formula C12H13BrN2O and a molecular weight of 281.15 g/mol. Its IUPAC name is 4-bromo-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]aniline.

Molecular Properties

Compound Name4-bromo-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]aniline
PubChem CID60972696
Molecular FormulaC12H13BrN2O
Molecular Weight281.15 g/mol
Exact Mass280.02
IUPAC Name4-bromo-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]aniline
SMILESCc1nc(CNc2ccc(Br)cc2)oc1C
InChIInChI=1S/C12H13BrN2O/c1-8-9(2)16-12(15-8)7-14-11-5-3-10(13)4-6-11/h3-6,14H,7H2,1-2H3
InChIKeyKPPUIQXRIYVFPB-UHFFFAOYSA-N
XLogP3.67
TPSA38.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.15
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]benzoic acid
CID 114180477
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-4-pyrrolidin-1-ylaniline
CID 63179959
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-4-(trifluoromethoxy)aniline
CID 60972691
5-bromo-2-chloro-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]aniline
CID 55132827
2,6-dibromo-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-4-methylaniline
CID 54882260
1-(4-bromophenyl)-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]ethanamine
CID 54965551
5-bromo-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methoxyaniline
CID 54968321
4-(difluoromethylsulfonyl)-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]aniline
CID 103894474
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3,5-difluoroaniline
CID 54882181
4-chloro-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-fluoroaniline
CID 54955535
3,5-dibromo-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]pyridin-2-amine
CID 106374390
methyl 2-amino-5-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]benzoate
CID 106376452

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]aniline?
The IUPAC name of 4-bromo-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]aniline (CID 60972696) is 4-bromo-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]aniline.
What is the SMILES notation for 4-bromo-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]aniline?
The canonical SMILES for 4-bromo-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]aniline is Cc1nc(CNc2ccc(Br)cc2)oc1C.
What is the InChIKey of 4-bromo-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]aniline?
The InChIKey is KPPUIQXRIYVFPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O/c1-8-9(2)16-12(15-8)7-14-11-5-3-10(13)4-6-11/h3-6,14H,7H2,1-2H3.
What are the key properties of 4-bromo-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]aniline?
4-bromo-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]aniline has a molecular weight of 281.15 g/mol, XLogP of 3.67, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]aniline is sourced from PubChem (CID 60972696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).