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

C12H11BrCl2N2O — CID 113429964

IUPAC4-bromo-2,3-dichloro-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]aniline
SMILESCc1noc(C)c1CNc1ccc(Br)c(Cl)c1Cl
InChIInChI=1S/C12H11BrCl2N2O/c1-6-8(7(2)18-17-6)5-16-10-4-3-9(13)11(14)12(10)15/h3-4,16H,5H2,1-2H3
InChIKeyWVRJNDQUWRTMBR-UHFFFAOYSA-N
MW350.04 g/mol
LogP4.97
Rot. Bonds3

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

4-bromo-2,3-dichloro-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]aniline (PubChem CID 113429964) has the molecular formula C12H11BrCl2N2O and a molecular weight of 350.04 g/mol. Its IUPAC name is 4-bromo-2,3-dichloro-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]aniline.

Molecular Properties

Compound Name4-bromo-2,3-dichloro-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]aniline
PubChem CID113429964
Molecular FormulaC12H11BrCl2N2O
Molecular Weight350.04 g/mol
Exact Mass347.94
IUPAC Name4-bromo-2,3-dichloro-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]aniline
SMILESCc1noc(C)c1CNc1ccc(Br)c(Cl)c1Cl
InChIInChI=1S/C12H11BrCl2N2O/c1-6-8(7(2)18-17-6)5-16-10-4-3-9(13)11(14)12(10)15/h3-4,16H,5H2,1-2H3
InChIKeyWVRJNDQUWRTMBR-UHFFFAOYSA-N
XLogP4.97
TPSA38.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.04
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2,4-dimethylaniline
CID 28780736
2-chloro-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-iodoaniline
CID 113254936
4-bromo-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-(trifluoromethyl)aniline
CID 60792213
4-bromo-2,3-dichloro-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]aniline
CID 107787532
N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-methylpyridin-3-amine
CID 63329724
N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]quinolin-4-amine
CID 78954722
1-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-fluorobenzene-1,2-diamine
CID 79225192
2-chloro-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4,5-dimethoxyaniline
CID 34068779
4,6-dichloro-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,3,5-triazin-2-amine
CID 79237881
3-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-methylbenzene-1,3-diamine
CID 79236204
4-bromo-2,3-dichloro-N-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]aniline
CID 107789023
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]-5-methylbenzonitrile
CID 107927620

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2,3-dichloro-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]aniline?
The IUPAC name of 4-bromo-2,3-dichloro-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]aniline (CID 113429964) is 4-bromo-2,3-dichloro-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]aniline.
What is the SMILES notation for 4-bromo-2,3-dichloro-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]aniline?
The canonical SMILES for 4-bromo-2,3-dichloro-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]aniline is Cc1noc(C)c1CNc1ccc(Br)c(Cl)c1Cl.
What is the InChIKey of 4-bromo-2,3-dichloro-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]aniline?
The InChIKey is WVRJNDQUWRTMBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrCl2N2O/c1-6-8(7(2)18-17-6)5-16-10-4-3-9(13)11(14)12(10)15/h3-4,16H,5H2,1-2H3.
What are the key properties of 4-bromo-2,3-dichloro-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]aniline?
4-bromo-2,3-dichloro-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]aniline has a molecular weight of 350.04 g/mol, XLogP of 4.97, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2,3-dichloro-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]aniline is sourced from PubChem (CID 113429964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).